methyl (2S)-1-(2-oxopropanoyl)pyrrolidine-2-carboxylate

• ChemBase ID: 812286
• Molecular Formular: C9H13NO4
• Molecular Mass: 199.20382
• Monoisotopic Mass: 199.0844579
• SMILES: N1(CCC[C@H]1C(=O)OC)C(=O)C(=O)C
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)C(=O)C
• InChI: InChI=1S/C9H13NO4/c1-6(11)8(12)10-5-3-4-7(10)9(13)14-2/h7H,3-5H2,1-2H3/t7-/m0/s1
• InChIKey: LTXZJVRPHRXAOT-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-(2-oxopropanoyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-(2-oxopropanoyl)pyrrolidine-2-carboxylate
• Synonyms: 1-(1,2-DIOXOPROPYL)-L-PROLINE, METHYL ESTER

Database IDs

• CAS Number: 52060-75-0

CALCULATED PROPERTIES

• Acid pKa: 18.739853
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.05208541
• LogD (pH = 7.4): -0.05208541
• Log P: -0.05208541
• Molar Refractivity: 47.7453 cm^3
• Polarizability: 18.74547 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%