(3S,4R)-1-acetyl-4-{4-[(methylamino)methyl]phenyl}pyrrolidine-3-carboxylic acid hydrochloride

• ChemBase ID: 62137
• Molecular Formular: C15H21ClN2O3
• Molecular Mass: 312.79184
• Monoisotopic Mass: 312.12407022
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)C)c1ccc(cc1)CNC)C(=O)O.Cl
• Canonical SMILES: CNCc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C.Cl
• InChI: InChI=1S/C15H20N2O3.ClH/c1-10(18)17-8-13(14(9-17)15(19)20)12-5-3-11(4-6-12)7-16-2;/h3-6,13-14,16H,7-9H2,1-2H3,(H,19,20);1H/t13-,14+;/m0./s1
• InChIKey: DITGUWJPBDNRPB-LMRHVHIWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21605795
• PubChem SID: 162027876
• PubChem CID: 71298549

CALCULATED PROPERTIES

• Acid pKa: 4.0053334
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2239325
• LogD (pH = 7.4): -2.2148454
• Log P: -2.2137847
• Molar Refractivity: 75.7008 cm^3
• Polarizability: 29.422377 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false