(2S,4R)-4-(dimethylamino)pyrrolidine-2-carboxylic acid

• ChemBase ID: 309091
• Molecular Formular: C7H14N2O2
• Molecular Mass: 158.19826
• Monoisotopic Mass: 158.1055277
• SMILES: N1[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: CN([C@H]1CN[C@@H](C1)C(=O)O)C
• InChI: InChI=1S/C7H14N2O2/c1-9(2)5-3-6(7(10)11)8-4-5/h5-6,8H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m1/s1
• InChIKey: TYSMGLNAVKBLPB-RITPCOANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• Synonyms: (4R)-4-(dimethylamino)-L-proline

Database IDs

• CAS Number: 1256636-28-8
• MDL Number: MFCD14582662

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2441316
• LogD (pH = 7.4): -3.0147014
• Log P: -3.0122318
• Molar Refractivity: 41.109 cm^3
• Polarizability: 16.48107 Å^3
• Polar Surface Area: 52.57 Å^2