1-{1-[(tert-butoxy)carbonyl]piperidin-3-yl}cyclopentane-1-carboxylic acid

• ChemBase ID: 246306
• Molecular Formular: C16H27NO4
• Molecular Mass: 297.38988
• Monoisotopic Mass: 297.19400835
• SMILES: C(=O)(N1CC(C2(C(=O)O)CCCC2)CCC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)C1(CCCC1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C16H27NO4/c1-15(2,3)21-14(20)17-10-6-7-12(11-17)16(13(18)19)8-4-5-9-16/h12H,4-11H2,1-3H3,(H,18,19)
• InChIKey: NSSNIHVXJYKYCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144276
• PubChem SID: 164302216
• PubChem CID: 71757947

CALCULATED PROPERTIES

• Acid pKa: 4.5664196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9740436
• LogD (pH = 7.4): 0.19987217
• Log P: 2.9543924
• Molar Refractivity: 79.0438 cm^3
• Polarizability: 31.190958 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.342

Product Information

• Purity: 95%