methyl (2S)-pyrrolidine-2-carboxylate

• ChemBase ID: 65923
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: N1CCC[C@H]1C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C6H11NO2/c1-9-6(8)5-3-2-4-7-5/h5,7H,2-4H2,1H3/t5-/m0/s1
• InChIKey: BLWYXBNNBYXPPL-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-pyrrolidine-2-carboxylate
• Synonyms: (S)-Methyl pyrrolidine-2-carboxylate

Database IDs

• CAS Number: 2577-48-2
• MDL Number: MFCD03790963
• PubChem SID: 162031662
• PubChem CID: 853477

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8883538
• LogD (pH = 7.4): -0.27990368
• Log P: 0.048752647
• Molar Refractivity: 32.8334 cm^3
• Polarizability: 13.364334 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%