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

• ChemBase ID: 47543
• Molecular Formular: C16H24ClNO3
• Molecular Mass: 313.81966
• Monoisotopic Mass: 313.14447131
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccccc1C(C)CC
• Canonical SMILES: CCC(c1ccccc1O[C@@H]1CN[C@@H](C1)C(=O)OC)C.Cl
• InChI: InChI=1S/C16H23NO3.ClH/c1-4-11(2)13-7-5-6-8-15(13)20-12-9-14(17-10-12)16(18)19-3;/h5-8,11-12,14,17H,4,9-10H2,1-3H3;1H/t11?,12-,14-;/m0./s1
• InChIKey: NVSROXMXTDLIMV-CBDVGLMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561401
• PubChem SID: 162052306
• PubChem CID: 56831463

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8474005
• LogD (pH = 7.4): 2.8683684
• Log P: 2.9247844
• Molar Refractivity: 77.203 cm^3
• Polarizability: 30.903667 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