methyl (3R,4R)-4-phenylpyrrolidine-3-carboxylate

• ChemBase ID: 76096
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N1C[C@@H](c2ccccc2)[C@H](C1)C(=O)OC
• Canonical SMILES: COC(=O)[C@H]1CNC[C@H]1c1ccccc1
• InChI: InChI=1S/C12H15NO2/c1-15-12(14)11-8-13-7-10(11)9-5-3-2-4-6-9/h2-6,10-11,13H,7-8H2,1H3/t10-,11-/m0/s1
• InChIKey: RHZYPIMJMZIAGF-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R,4R)-4-phenylpyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl (3R,4R)-4-phenylpyrrolidine-3-carboxylate
• Synonyms: trans-Methyl 4-phenylpyrrolidine-3-carboxylate

Database IDs

• MDL Number: MFCD01862546
• PubChem SID: 162041012
• PubChem CID: 51387233

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9752625
• LogD (pH = 7.4): -1.1756064
• Log P: 1.2362418
• Molar Refractivity: 57.656 cm^3
• Polarizability: 22.936956 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant