1-[(tert-butoxy)carbonyl]-3-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid

• ChemBase ID: 43342
• Molecular Formular: C18H23Cl2NO4
• Molecular Mass: 388.28552
• Monoisotopic Mass: 387.10041358
• SMILES: C1(C(=O)O)(CN(C(=O)OC(C)(C)C)CCC1)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C(N1CCCC(C1)(Cc1ccc(c(c1)Cl)Cl)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C18H23Cl2NO4/c1-17(2,3)25-16(24)21-8-4-7-18(11-21,15(22)23)10-12-5-6-13(19)14(20)9-12/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,22,23)
• InChIKey: KKYVRPWWYUVUPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-3-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-3-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
• Synonyms: 1-(tert-Butyloxycarbonyl)-3-(3,4-dichlorobenzyl)piperidine-3-carboxylic acid; 3-(3,4-Dichlorobenzyl)piperidine-3-carboxylic acid, N-BOC protected; 1-(tert-Butoxycarbonyl)-3-(3,4-dichlorobenzyl)-3-piperidinecarboxylic acid

Database IDs

• CAS Number: 887344-21-0
• MDL Number: MFCD03840046
• PubChem SID: 162048105
• PubChem CID: 3821874

CALCULATED PROPERTIES

• Acid pKa: 4.2173305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3595114
• LogD (pH = 7.4): 1.6402191
• Log P: 4.661809
• Molar Refractivity: 96.723 cm^3
• Polarizability: 37.972614 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%