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

• ChemBase ID: 34154
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: N1([C@@H](CCC1)C(=O)OC)CCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1CCc1ccccc1
• InChI: InChI=1S/C14H19NO2/c1-17-14(16)13-8-5-10-15(13)11-9-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3/t13-/m0/s1
• InChIKey: NTUORBPSIHMIFV-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-(2-phenylethyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-(2-phenylethyl)pyrrolidine-2-carboxylate
• Synonyms: Methyl (2S)-1-(2-phenylethyl)pyrrolidine-2-carboxylate

Database IDs

• MDL Number: MFCD06809645
• PubChem SID: 160997461
• PubChem CID: 5200423

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.49156332
• LogD (pH = 7.4): 2.1125016
• Log P: 2.4449348
• Molar Refractivity: 67.4957 cm^3
• Polarizability: 26.546535 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false