2-Pyrrolidinecarboxaldehyde, 1-((1-acetyl-2-pyrrolidinyl)carbonyl)-, (S-(R*,R*))-

CAS Number: 100002-29-7
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CC(N(CCC1)[C@@H]1C(N(CCC1)[C@@H]1C=O)=O)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C12H18N2O3
Molecular Weight
238.286
Drug-likeness
2.8956
CAS
100002-29-7
InChI key
VYWPTUQVXFYSOU-QWRGUYRKSA-N
SMILES
CC(N(CCC1)[C@@H]1C(N(CCC1)[C@@H]1C=O)=O)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 100002-29-7
Molecule Name 2-Pyrrolidinecarboxaldehyde, 1-((1-acetyl-2-pyrrolidinyl)carbonyl)-, (S-(R*,R*))-
Molecular Formula 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
InChI Key VYWPTUQVXFYSOU-QWRGUYRKSA-N
CanonicalSyTyLFy 2eacdd64dff25561
TotalMolweight 238.286
Molecular Weight 238.286
MonoisotopicMass 238.131743
CLogP -0.0426
CLogS -1.03
H Acceptors 5
TotalSurfaceArea 181.96
Relative PSA 0.25401
PolarSurfaceArea 57.69
Drug-likeness 2.8956
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
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

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