methyl (2S)-4-(2-benzylphenoxy)pyrrolidine-2-carboxylate

• ChemBase ID: 21303
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: N1[C@H](C(=O)OC)CC(Oc2c(Cc3ccccc3)cccc2)C1
• Canonical SMILES: COC(=O)[C@H]1NCC(C1)Oc1ccccc1Cc1ccccc1
• InChI: InChI=1S/C19H21NO3/c1-22-19(21)17-12-16(13-20-17)23-18-10-6-5-9-15(18)11-14-7-3-2-4-8-14/h2-10,16-17,20H,11-13H2,1H3/t16?,17-/m0/s1
• InChIKey: FUESOXNHAYXNFB-DJNXLDHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-(2-benzylphenoxy)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-4-(2-benzylphenoxy)pyrrolidine-2-carboxylate
• Synonyms: Methyl (2S,4S)-4-(2-benzylphenoxy)-2-pyrrolidinecarboxylate

Database IDs

• MDL Number: MFCD08688180
• PubChem SID: 160984610
• PubChem CID: 45075605

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2535465
• LogD (pH = 7.4): 3.2711084
• Log P: 3.3270006
• Molar Refractivity: 88.1484 cm^3
• Polarizability: 34.976597 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false