1-(methoxycarbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 269293
• Molecular Formular: C7H11NO4
• Molecular Mass: 173.16654
• Monoisotopic Mass: 173.06880784
• SMILES: N1(C(=O)OC)C(C(=O)O)CCC1
• Canonical SMILES: COC(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C7H11NO4/c1-12-7(11)8-4-2-3-5(8)6(9)10/h5H,2-4H2,1H3,(H,9,10)
• InChIKey: PNXXTNFAEIJNDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methoxycarbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(methoxycarbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(methoxycarbonyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD11128972
• PubChem SID: 164325203
• PubChem CID: 11126754

CALCULATED PROPERTIES

• Acid pKa: 3.6911516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.675263
• LogD (pH = 7.4): -3.1769247
• Log P: 0.132092
• Molar Refractivity: 39.2538 cm^3
• Polarizability: 15.484886 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.672

Product Information

• Purity: 95%