(2S,4S)-4-amino-1-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 309089
• Molecular Formular: C6H12N2O2
• Molecular Mass: 144.17168
• Monoisotopic Mass: 144.08987763
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)O)N
• InChI: InChI=1S/C6H12N2O2/c1-8-3-4(7)2-5(8)6(9)10/h4-5H,2-3,7H2,1H3,(H,9,10)/t4-,5-/m0/s1
• InChIKey: QAMNOCJJWVAJCX-WHFBIAKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-methylpyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-methyl-L-proline

Database IDs

• MDL Number: MFCD18917016

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.1890483
• LogD (pH = 7.4): -3.6978643
• Log P: -3.5168748
• Molar Refractivity: 36.3344 cm^3
• Polarizability: 14.650133 Å^3
• Polar Surface Area: 66.56 Å^2