methyl (2S,4S)-4-(4-chloro-2-phenylphenoxy)pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 47506
• Molecular Formular: C18H19Cl2NO3
• Molecular Mass: 368.25436
• Monoisotopic Mass: 367.07419883
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1c1ccccc1)Cl
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1c1ccccc1)Cl.Cl
• InChI: InChI=1S/C18H18ClNO3.ClH/c1-22-18(21)16-10-14(11-20-16)23-17-8-7-13(19)9-15(17)12-5-3-2-4-6-12;/h2-9,14,16,20H,10-11H2,1H3;1H/t14-,16-;/m0./s1
• InChIKey: RPTUSJLCBFTBQJ-DMLYUBSXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(4-chloro-2-phenylphenoxy)pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-(4-chloro-2-phenylphenoxy)pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-[(5-chloro[1,1'-biphenyl]-2-yl)-oxy]-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13561364
• PubChem SID: 162052269
• PubChem CID: 56831414

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4316266
• LogD (pH = 7.4): 3.4330072
• Log P: 3.4864767
• Molar Refractivity: 88.3522 cm^3
• Polarizability: 36.418705 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false