methyl pyrrolidine-3-carboxylate

• ChemBase ID: 258532
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: C(=O)(C1CNCC1)OC
• Canonical SMILES: COC(=O)C1CNCC1
• InChI: InChI=1S/C6H11NO2/c1-9-6(8)5-2-3-7-4-5/h5,7H,2-4H2,1H3
• InChIKey: VVWWZOKQKXPVIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl pyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl pyrrolidine-3-carboxylate
• Synonyms: methyl pyrrolidine-3-carboxylate

Database IDs

• CAS Number: 72057-18-2; 98548-90-4
• MDL Number: MFCD03788461
• PubChem SID: 164314442
• PubChem CID: 4114360

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.487749
• LogD (pH = 7.4): -2.888734
• Log P: -0.26253498
• Molar Refractivity: 33.0894 cm^3
• Polarizability: 13.364334 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): -0.024

Product Information

• Purity: 95%; 95+%; 98%