2-{1-[(tert-butoxy)carbonyl]piperidin-3-yl}-2-ethylbutanoic acid

• ChemBase ID: 246304
• Molecular Formular: C16H29NO4
• Molecular Mass: 299.40576
• Monoisotopic Mass: 299.20965841
• SMILES: C(=O)(N1CC(C(C(=O)O)(CC)CC)CCC1)OC(C)(C)C
• Canonical SMILES: CCC(C1CCCN(C1)C(=O)OC(C)(C)C)(C(=O)O)CC
• InChI: InChI=1S/C16H29NO4/c1-6-16(7-2,13(18)19)12-9-8-10-17(11-12)14(20)21-15(3,4)5/h12H,6-11H2,1-5H3,(H,18,19)
• InChIKey: NBVVOWRJFZCUKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(tert-butoxy)carbonyl]piperidin-3-yl}-2-ethylbutanoic acid
• IUPAC Traditional name: 2-[1-(tert-butoxycarbonyl)piperidin-3-yl]-2-ethylbutanoic acid
• Synonyms: 2-{1-[(tert-butoxy)carbonyl]piperidin-3-yl}-2-ethylbutanoic acid

Database IDs

• MDL Number: MFCD23144274
• PubChem SID: 164302214
• PubChem CID: 71757945

CALCULATED PROPERTIES

• Acid pKa: 4.6777453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5358012
• LogD (pH = 7.4): 0.7579535
• Log P: 3.4181182
• Molar Refractivity: 80.846 cm^3
• Polarizability: 31.908998 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.736

Product Information

• Purity: 95%