Chem N Carbethoxy 4 Piperidone Ncc

Compound 99
  CheckMol                        TMF02:r0:m0
MF=C8H13NO3 MW=171.20
 12 12  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -1.4951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -2.2309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -2.2309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697   -3.7260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409   -3.7260   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475   -4.4617   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   -5.9568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -6.6926   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -6.6926   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936   -5.9331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0108   -6.6688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  1  0  0
  2  4  1  0  1  0  0
  3  5  1  0  1  0  0
  4  6  1  0  1  0  0
  5  7  1  0  1  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6  7  1  0  1  0  0
M  END

N-Carbethoxy-4-piperidone

₹ 0.00 0.00

Chemical Name - N-Carbethoxy-4-piperidone
Mol Weight - 171.195
Smiles - CCOC(N(CC1)CCC1=O)=O
InChI - LUBGFMZTGFXIIN-UHFFFAOYSA-N
InChIKey - InChI=1S/C8H13NO3/c1-2-12-8(11)9-5-3-7(10)4-6-9/h2-6H2,1H3

Property Name	Property Value
Mol Name	N-Carbethoxy-4-piperidone
Molweight	171.195
Monoisotopic Mass	171.089544
Clogp	0.9552
Clogs	-1.312
H Acceptors	4
Total Surface Area	136.86
Relative Psa	0.28957
Polar Surface Area	46.61
Druglikeness	-6.59
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Shape Index	0.75
Molecular Flexibility	0.44873
Molecular Complexity	0.59256
Fragments	1
Non H Atoms	12
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Sp3 Atoms	7
Symmetric Atoms	2
Amides	1
Smiles	CCOC(N(CC1)CCC1=O)=O
InChIKey	InChI=1S/C8H13NO3/c1-2-12-8(11)9-5-3-7(10)4-6-9/h2-6H2,1H3
InChI	LUBGFMZTGFXIIN-UHFFFAOYSA-N

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N-Carbethoxy-4-piperidone