tert-butyl 2-{[4-(acetyloxy)-2,6-dimethylphenyl]carbamoyl}piperidine-1-carboxylate

• ChemBase ID: 158996
• Molecular Formular: C21H30N2O5
• Molecular Mass: 390.4733
• Monoisotopic Mass: 390.21547207
• SMILES: c1(cc(c(c(c1)C)NC(=O)C1N(CCCC1)C(=O)OC(C)(C)C)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc(C)c(c(c1)C)NC(=O)C1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H30N2O5/c1-13-11-16(27-15(3)24)12-14(2)18(13)22-19(25)17-9-7-8-10-23(17)20(26)28-21(4,5)6/h11-12,17H,7-10H2,1-6H3,(H,22,25)
• InChIKey: ANUDIDCCGVOCOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-{[4-(acetyloxy)-2,6-dimethylphenyl]carbamoyl}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-{[4-(acetyloxy)-2,6-dimethylphenyl]carbamoyl}piperidine-1-carboxylate
• Synonyms: (2S)-4-Acetyloxy-2-[[(2,6-dimethylphenyl)amino]carbonyl]-1-piperidinecarboxylic Acid 1,1-Dimethylethyl Ester; 4-Acetyloxy-N-despropyl N-tert-Butyloxycarbonyl Ropivacaine

Database IDs

• PubChem SID: 162253131
• PubChem CID: 71312768

CALCULATED PROPERTIES

• Acid pKa: 13.879438
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6990259
• LogD (pH = 7.4): 3.6990259
• Log P: 3.6990259
• Molar Refractivity: 107.1525 cm^3
• Polarizability: 40.94402 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DIchloromethane; Ethyl Acetate
• Apperance: Off-White Powder

DETAILS

Toronto Research Chemicals - A164890

Ropivacaine (R675000) derivative.