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

• ChemBase ID: 170410
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: c1(cc(c(c(c1)C)NC(=O)C1N(CCCC1)C(=O)OC(C)(C)C)C)O
• Canonical SMILES: O=C(C1CCCCN1C(=O)OC(C)(C)C)Nc1c(C)cc(cc1C)O
• InChI: InChI=1S/C19H28N2O4/c1-12-10-14(22)11-13(2)16(12)20-17(23)15-8-6-7-9-21(15)18(24)25-19(3,4)5/h10-11,15,22H,6-9H2,1-5H3,(H,20,23)
• InChIKey: IHMIBONFSMMQPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164226320
• PubChem CID: 71748965

CALCULATED PROPERTIES

• Acid pKa: 9.682745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7881713
• LogD (pH = 7.4): 3.7859535
• Log P: 3.7881997
• Molar Refractivity: 98.001 cm^3
• Polarizability: 37.10614 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate

DETAILS

Toronto Research Chemicals - H941700

Ropivacaine (R675000) derivative.