methyl (2S,4S)-4-amino-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 309085
• Molecular Formular: C7H14N2O2
• Molecular Mass: 158.19826
• Monoisotopic Mass: 158.1055277
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)N)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)OC)N
• InChI: InChI=1S/C7H14N2O2/c1-9-4-5(8)3-6(9)7(10)11-2/h5-6H,3-4,8H2,1-2H3/t5-,6-/m0/s1
• InChIKey: WWDRZXVUQYMTLY-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-amino-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-amino-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-4-amino-1-methyl-L-prolinate

Database IDs

• CAS Number: 1243248-53-4
• MDL Number: MFCD17078846

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8845086
• LogD (pH = 7.4): -2.9392557
• Log P: -0.8227788
• Molar Refractivity: 41.1035 cm^3
• Polarizability: 16.72713 Å^3
• Polar Surface Area: 55.56 Å^2