(3S,4R)-1-acetyl-N,N-dimethyl-4-{4-[(methylamino)methyl]phenyl}pyrrolidine-3-carboxamide hydrochloride

• ChemBase ID: 62188
• Molecular Formular: C17H26ClN3O2
• Molecular Mass: 339.86024
• Monoisotopic Mass: 339.17135477
• SMILES: [C@H]1(C(=O)N(C)C)[C@@H](CN(C1)C(=O)C)c1ccc(cc1)CNC.Cl
• Canonical SMILES: CNCc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)N(C)C)C(=O)C.Cl
• InChI: InChI=1S/C17H25N3O2.ClH/c1-12(21)20-10-15(16(11-20)17(22)19(3)4)14-7-5-13(6-8-14)9-18-2;/h5-8,15-16,18H,9-11H2,1-4H3;1H/t15-,16+;/m0./s1
• InChIKey: FHJKBVHXQYGBKP-IDVLALEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-acetyl-N,N-dimethyl-4-{4-[(methylamino)methyl]phenyl}pyrrolidine-3-carboxamide hydrochloride
• IUPAC Traditional name: (3S,4R)-1-acetyl-N,N-dimethyl-4-{4-[(methylamino)methyl]phenyl}pyrrolidine-3-carboxamide hydrochloride
• Synonyms: (3S,4R)-1-Acetyl-4-(4-methylaminomethyl-phenyl)-pyrrolidine-3-carboxylic acid dimethylamide hydrochloride

Database IDs

• MDL Number: MFCD21605825
• PubChem SID: 162027927
• PubChem CID: 71298573

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2942924
• LogD (pH = 7.4): -2.327108
• Log P: -0.10095161
• Molar Refractivity: 87.3164 cm^3
• Polarizability: 33.792793 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false