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

• ChemBase ID: 43341
• Molecular Formular: C18H24ClNO4
• Molecular Mass: 353.84046
• Monoisotopic Mass: 353.13938593
• SMILES: C1(C(=O)O)(CN(C(=O)OC(C)(C)C)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CC1(CCCN(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C18H24ClNO4/c1-17(2,3)24-16(23)20-10-4-9-18(12-20,15(21)22)11-13-5-7-14(19)8-6-13/h5-8H,4,9-12H2,1-3H3,(H,21,22)
• InChIKey: NFBWLXLJPIEKQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-3-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-3-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
• Synonyms: 1-(tert-Butoxycarbonyl)-3-(4-chlorobenzyl)-3-piperidinecarboxylic acid; 1-[(tert-Butyl)oxycarbonyl]-3-(4-chlorobenzyl)piperidine-3-carboxylic acid; 3-(4-Chlorobenzyl)piperidine-3-carboxylic acid, N-BOC protected

Database IDs

• CAS Number: 174606-16-7
• MDL Number: MFCD03840048
• PubChem SID: 162048104
• PubChem CID: 4464406

CALCULATED PROPERTIES

• Acid pKa: 4.3621
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8911073
• LogD (pH = 7.4): 1.1408387
• Log P: 4.0577645
• Molar Refractivity: 91.9182 cm^3
• Polarizability: 36.021004 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%