methyl (2S,4S)-4-{4-[(benzyloxy)carbonyl]phenoxy}pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 47579
• Molecular Formular: C20H22ClNO5
• Molecular Mass: 391.84538
• Monoisotopic Mass: 391.11865049
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1)C(=O)OCc1ccccc1
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1)C(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C20H21NO5.ClH/c1-24-20(23)18-11-17(12-21-18)26-16-9-7-15(8-10-16)19(22)25-13-14-5-3-2-4-6-14;/h2-10,17-18,21H,11-13H2,1H3;1H/t17-,18-;/m0./s1
• InChIKey: WDFWYIBICOSPBR-APTPAJQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-{4-[(benzyloxy)carbonyl]phenoxy}pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-{4-[(benzyloxy)carbonyl]phenoxy}pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-{4-[(benzyloxy)carbonyl]phenoxy}-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13561436
• PubChem SID: 162052342
• PubChem CID: 56831505

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9210061
• LogD (pH = 7.4): 2.9112892
• Log P: 2.9631567
• Molar Refractivity: 95.0491 cm^3
• Polarizability: 37.63341 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false