2-[1-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexyl]acetic acid

• ChemBase ID: 59935
• Molecular Formular: C14H25NO4
• Molecular Mass: 271.3526
• Monoisotopic Mass: 271.17835829
• SMILES: C(=O)(NCC1(CC(=O)O)CCCCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC1(CCCCC1)CC(=O)O
• InChI: InChI=1S/C14H25NO4/c1-13(2,3)19-12(18)15-10-14(9-11(16)17)7-5-4-6-8-14/h4-10H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: YOOHANJKYCQHED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexyl]acetic acid
• IUPAC Traditional name: (1-{[(tert-butoxycarbonyl)amino]methyl}cyclohexyl)acetic acid
• Synonyms: (1-{[(tert-Butoxycarbonyl)amino]methyl}-cyclohexyl)acetic acid; 2-(1-(((tert-butoxycarbonyl)amino)methyl)cyclohexyl)acetic acid; [1-(tert-Butoxycarbonylamino-methyl)-cyclohexyl]-acetic acid

Database IDs

• CAS Number: 227626-60-0
• MDL Number: MFCD03839829
• PubChem SID: 162064698
• PubChem CID: 2755941

CALCULATED PROPERTIES

• Acid pKa: 4.6864853
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6085014
• LogD (pH = 7.4): -0.16936053
• Log P: 2.4832494
• Molar Refractivity: 71.2013 cm^3
• Polarizability: 28.24244 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%