(2S,4S)-4-{[(tert-butoxy)carbonyl]amino}-1-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 309088
• Molecular Formular: C11H20N2O4
• Molecular Mass: 244.2875
• Monoisotopic Mass: 244.14230713
• SMILES: N1([C@H](C(=O)O)C[C@H](NC(=O)OC(C)(C)C)C1)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CN([C@@H](C1)C(=O)O)C
• InChI: InChI=1S/C11H20N2O4/c1-11(2,3)17-10(16)12-7-5-8(9(14)15)13(4)6-7/h7-8H,5-6H2,1-4H3,(H,12,16)(H,14,15)/t7-,8-/m0/s1
• InChIKey: AZGABNOEFBPTEM-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-{[(tert-butoxy)carbonyl]amino}-1-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-[(tert-butoxycarbonyl)amino]-1-methylpyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-[(tert-butoxycarbonyl)amino]-1-methyl-L-proline

Database IDs

• MDL Number: MFCD18447650

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1979046
• LogD (pH = 7.4): -2.218576
• Log P: -2.197822
• Molar Refractivity: 61.2074 cm^3
• Polarizability: 24.284832 Å^3
• Polar Surface Area: 78.87 Å^2