CID 45116181
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Basic information
- CAS
53502-81-1- Standard SMILES
COC(=O)[C@@H]1C[C@H](C#N)[C@H](C)N1C- InChIKey
OAVSYQVXSWDLIE-RNJXMRFFSA-N- Molecular formula
- C9H14N2O2
- Average molar mass
- 182.22 g/mol
Names & identifiers
- Preferred name
- CID 45116181
- IUPAC
- methyl (2S,4S,5S)-4-cyano-1,5-dimethylpyrrolidine-2-carboxylate
- English name
- Proline, 4-cyano-1,5-dimethyl-, methyl ester, (2-alpha-,4-alpha-,5-alpha-)- (9CI)
- Molecular formula
- C9H14N2O2
- Molecular weight
- 182.22
Names & synonyms
Proline, 4-cyano-1,5-dimethyl-, methyl ester, (2α,4α,5α)- (9CI)(2R,4R,5R)-Methyl 4-cyano-1,5-dimethylpyrrolidine-2-carboxylateProline, 4-cyano-1,5-dimethyl-, methyl ester, (2-alpha-,4-alpha-,5-alpha-)- (9CI)
Database identifiers
- CAS
53502-81-1
Properties
Computed structural propertiesFilling in
- XLogP
- 0.5
- Topological polar surface area
- 53.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 256
Physicochemical properties
- Boiling point
- 269.5 · 269.5±40.0 °C(Predicted)
- Density
- 1.1 · 1.10±0.1 g/cm3(Predicted)
- pka
- 6.09 · 6.09±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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