methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate

• ChemBase ID: 799560
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: N1[C@@H](C[C@@H](C1)Oc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccccc1
• InChI: InChI=1S/C12H15NO3/c1-15-12(14)11-7-10(8-13-11)16-9-5-3-2-4-6-9/h2-6,10-11,13H,7-8H2,1H3/t10-,11-/m0/s1
• InChIKey: ZZKPCAVNDNPENO-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate
• Synonyms: (2S,4S)-methyl 4-phenoxypyrrolidine-2-carboxylate

Database IDs

• CAS Number: 113949-37-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16346166
• LogD (pH = 7.4): 1.1795408
• Log P: 1.2352066
• Molar Refractivity: 58.4112 cm^3
• Polarizability: 23.621117 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%