methyl (2S,4S)-4-[2-(butan-2-yl)-4-chlorophenoxy]pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 47502
• Molecular Formular: C16H23Cl2NO3
• Molecular Mass: 348.26472
• Monoisotopic Mass: 347.10549896
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1C(C)CC)Cl
• Canonical SMILES: CCC(c1cc(Cl)ccc1O[C@@H]1CN[C@@H](C1)C(=O)OC)C.Cl
• InChI: InChI=1S/C16H22ClNO3.ClH/c1-4-10(2)13-7-11(17)5-6-15(13)21-12-8-14(18-9-12)16(19)20-3;/h5-7,10,12,14,18H,4,8-9H2,1-3H3;1H/t10?,12-,14-;/m0./s1
• InChIKey: CKNGUUFSACECNZ-GBOHLOSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-[2-(butan-2-yl)-4-chlorophenoxy]pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-[4-chloro-2-(sec-butyl)phenoxy]pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-[2-(sec-butyl)-4-chlorophenoxy]-2 -pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13561360
• PubChem SID: 162052265
• PubChem CID: 56831408

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4573526
• LogD (pH = 7.4): 3.4731987
• Log P: 3.528829
• Molar Refractivity: 82.0078 cm^3
• Polarizability: 32.77688 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