methyl (2S)-2-methylpyrrolidine-2-carboxylate

• ChemBase ID: 309504
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C(=O)([C@]1(NCCC1)C)OC
• Canonical SMILES: COC(=O)[C@]1(C)CCCN1
• InChI: InChI=1S/C7H13NO2/c1-7(6(9)10-2)4-3-5-8-7/h8H,3-5H2,1-2H3/t7-/m0/s1
• InChIKey: CCNBDZFBJCGDIV-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 109837-32-3
• MDL Number: MFCD13191669

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5568932
• LogD (pH = 7.4): 0.09205494
• Log P: 0.48151854
• Molar Refractivity: 37.5467 cm^3
• Polarizability: 15.197755 Å^3
• Polar Surface Area: 38.33 Å^2