Chemical : 2-Pyrrolidinecarboxaldehyde, 1-((1-acetyl-2-pyrrolidinyl)carbonyl)-, (S-(R*,R*))-
Casrn : 100002-29-7 |
MolName : 2-Pyrrolidinecarboxaldehyde, 1-((1-acetyl-2-pyrrolidinyl)carbonyl)-, (S-(R*,R*))- |
MolecularFormula : C12H18N2O3 |
Smiles : CC(N(CCC1)[C@@H]1C(N(CCC1)[C@@H]1C=O)=O)=O |
InChI : InChI=1S/C12H18N2O3/c1-9(16)13-6-3-5-11(13)12(17)14-7-2-4-10(14)8-15/h8,10-11H,2-7H2,1H3/t10-,11-/m0/s1 |
InChIK : VYWPTUQVXFYSOU-QWRGUYRKSA-N |
CanonicalSyTyLFy : 2eacdd64dff25561 |
TotalMolweight : 238.286 |
Molweight : 238.286 |
MonoisotopicMass : 238.131743 |
CLogP : -0.0426 |
CLogS : -1.03 |
H Acceptors : 5 |
TotalSurfaceArea : 181.96 |
Relative PSA : 0.25401 |
PolarSurfaceArea : 57.69 |
Druglikeness : 2.8956 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52941 |
Molecula Flexibility : 0.51527 |
Molecular Complexity : 0.7177 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 9 |
Amides : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
2 Click to Load Molecule - 2-Pyrrolidinecarboxaldehyde, 1-((1-acetyl-2-pyrrolidinyl)carbonyl)-, (S-(R*,R*))-
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