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100002 29 7 | Cheminformatics

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
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
100-48-1nonenonenoneC6H4N2104.112-6.0498
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
100-17-4nonenonenoneC7H7NO3153.137-7.2945
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
1000339-31-0nonenonehighC12H16NCl209.7190.65299
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
100017-22-9highhighhighC5H8O2100.117-8.1063
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
10000-51-8nonenonenoneC14H15NO3245.2770.10503
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
10001-30-6nonenonenoneC17H14O4282.294-0.8408
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
1000-82-4lowhighhighC2H6N2O290.08160.41759
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
100-74-3highnonehighC6H13NO115.1753.7593
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
100-97-0highhighhighC6H12N4140.1891.5849
10-13-2009nonenonenoneC15H14O5274.271-1.4702
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
100-45-8nonenonehighC7H9N107.155-10.018
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
100007-62-3nonenonehighC8H13NO139.197-8.1398
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
100-10-7nonehighhighC9H11NO149.192-1.8715
100-28-7highlowlowC7H4N2O3164.12-21.552
100-61-8highnonenoneC7H9N107.155-0.23765
100009-88-9nonenonenoneC18H45N7359.604-4.1108
100-93-6highhighhighC19H18N2O2S338.43-12.848
1000269-65-7nonenonenoneC12H19N3205.3040.25629
1000-87-9nonenonenoneC7H1296.1723-2.6557
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
1000-30-2nonenonehighC9H16O140.225-7.4662
100033-59-8nonenonenoneC8H16N2140.2290.9406
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
100-46-9nonenonenoneC7H9N107.155-2.0712
100-39-0highhighnoneC7H7Br171.037-7.8241
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
100-50-5nonenonehighC7H10O110.155-9.6048
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
100-79-8nonelownoneC6H12O3132.158-9.8672
10000-42-7highhighlowC20H18N4O3362.388-5.7793
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6