1-[(tert-butoxy)carbonyl]-3-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxylic acid

• ChemBase ID: 62207
• Molecular Formular: C22H28N2O5
• Molecular Mass: 400.46812
• Monoisotopic Mass: 400.19982201
• SMILES: C1(C(=O)O)(CN(C(=O)OC(C)(C)C)CCC1)Cc1cc(no1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CC1(CCCN(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C22H28N2O5/c1-15-6-8-16(9-7-15)18-12-17(29-23-18)13-22(19(25)26)10-5-11-24(14-22)20(27)28-21(2,3)4/h6-9,12H,5,10-11,13-14H2,1-4H3,(H,25,26)
• InChIKey: HBPHYZBPXVEWQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-3-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-3-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxylic acid
• Synonyms: 3-(3-p-Tolyl-isoxazol-5-ylmethyl)-piperidine-1,3-dicarboxylic acid 1-tert-butyl ester

Database IDs

• MDL Number: MFCD21605838
• PubChem SID: 162027946
• PubChem CID: 66509297

CALCULATED PROPERTIES

• Acid pKa: 4.717177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2805235
• LogD (pH = 7.4): 1.5029273
• Log P: 4.1288557
• Molar Refractivity: 108.3923 cm^3
• Polarizability: 42.814102 Å^3
• Polar Surface Area: 92.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false