methyl (2S,4S)-4-(2-methoxy-4-propylphenoxy)pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 47580
• Molecular Formular: C16H24ClNO4
• Molecular Mass: 329.81906
• Monoisotopic Mass: 329.13938593
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1OC)CCC
• Canonical SMILES: CCCc1ccc(c(c1)OC)O[C@@H]1CN[C@@H](C1)C(=O)OC.Cl
• InChI: InChI=1S/C16H23NO4.ClH/c1-4-5-11-6-7-14(15(8-11)19-2)21-12-9-13(17-10-12)16(18)20-3;/h6-8,12-13,17H,4-5,9-10H2,1-3H3;1H/t12-,13-;/m0./s1
• InChIKey: AXCNYTROBDIQMY-QNTKWALQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(2-methoxy-4-propylphenoxy)pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-(2-methoxy-4-propylphenoxy)pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-(2-methoxy-4-propylphenoxy)-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13561437
• PubChem SID: 162052343
• PubChem CID: 56831507

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4289824
• LogD (pH = 7.4): 2.4271004
• Log P: 2.4800942
• Molar Refractivity: 79.1176 cm^3
• Polarizability: 31.589258 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false