methyl (2S,4S)-4-[2-chloro-4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 47504
• Molecular Formular: C21H25Cl2NO3
• Molecular Mass: 410.3341
• Monoisotopic Mass: 409.12114903
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1Cl)C(c1ccccc1)(C)C
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1Cl)C(c1ccccc1)(C)C.Cl
• InChI: InChI=1S/C21H24ClNO3.ClH/c1-21(2,14-7-5-4-6-8-14)15-9-10-19(17(22)11-15)26-16-12-18(23-13-16)20(24)25-3;/h4-11,16,18,23H,12-13H2,1-3H3;1H/t16-,18-;/m0./s1
• InChIKey: BBCPGAHUKBJSBL-AKXYIILFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-[2-chloro-4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-[2-chloro-4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-[2-chloro-4-(1-methyl-1-phenyl-ethyl)phenoxy]-2-pyrrolidinecarboxylate HCl

Database IDs

• MDL Number: MFCD13561362
• PubChem SID: 162052267
• PubChem CID: 56831411

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4792135
• LogD (pH = 7.4): 4.4666476
• Log P: 4.5181117
• Molar Refractivity: 112.4713 cm^3
• Polarizability: 40.53637 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