6-({[(tert-butoxy)carbonyl]amino}methyl)-2-cyclopropylpyridine-3-carboxylic acid

• ChemBase ID: 247503
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: c1(c(nc(cc1)CNC(=O)OC(C)(C)C)C1CC1)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(c(n1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H20N2O4/c1-15(2,3)21-14(20)16-8-10-6-7-11(13(18)19)12(17-10)9-4-5-9/h6-7,9H,4-5,8H2,1-3H3,(H,16,20)(H,18,19)
• InChIKey: IDQGJMNWOYQCGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({[(tert-butoxy)carbonyl]amino}methyl)-2-cyclopropylpyridine-3-carboxylic acid
• IUPAC Traditional name: 6-{[(tert-butoxycarbonyl)amino]methyl}-2-cyclopropylpyridine-3-carboxylic acid
• Synonyms: 6-({[(tert-butoxy)carbonyl]amino}methyl)-2-cyclopropylpyridine-3-carboxylic acid

Database IDs

• PubChem SID: 164303413
• PubChem CID: 71758242

CALCULATED PROPERTIES

• Acid pKa: 3.985649
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25233087
• LogD (pH = 7.4): -1.2677213
• Log P: 1.5948366
• Molar Refractivity: 75.9722 cm^3
• Polarizability: 29.480738 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.347

Product Information

• Purity: 95%