1-[(tert-butoxy)carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 260959
• Molecular Formular: C14H21N3O4
• Molecular Mass: 295.33424
• Monoisotopic Mass: 295.15320617
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)OC(C)(C)C
• InChI: InChI=1S/C14H21N3O4/c1-13(2,3)21-12(20)16-9-5-14(6-10-16,11(18)19)17-8-4-7-15-17/h4,7-8H,5-6,9-10H2,1-3H3,(H,18,19)
• InChIKey: WPLWDUSUZDMDDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(tert-butoxy)carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD12197379
• PubChem SID: 164316869
• PubChem CID: 45791675

CALCULATED PROPERTIES

• Acid pKa: 3.818971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.65870786
• LogD (pH = 7.4): -2.2236588
• Log P: 0.93897307
• Molar Refractivity: 86.2373 cm^3
• Polarizability: 29.171232 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.306

Product Information

• Purity: 95%