1-{[(tert-butoxy)carbonyl]amino}-4-hydroxycyclohexane-1-carboxylic acid

• ChemBase ID: 53456
• Molecular Formular: C12H21NO5
• Molecular Mass: 259.29884
• Monoisotopic Mass: 259.14197278
• SMILES: C1(NC(=O)OC(C)(C)C)(CCC(CC1)O)C(=O)O
• Canonical SMILES: OC1CCC(CC1)(NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C12H21NO5/c1-11(2,3)18-10(17)13-12(9(15)16)6-4-8(14)5-7-12/h8,14H,4-7H2,1-3H3,(H,13,17)(H,15,16)
• InChIKey: DRBVVUBYEBFRKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(tert-butoxy)carbonyl]amino}-4-hydroxycyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-[(tert-butoxycarbonyl)amino]-4-hydroxycyclohexane-1-carboxylic acid
• Synonyms: 1-{[(tert-Butoxy)carbonyl]amino}-4-hydroxycyclohexane-1-carboxylic acid; 1-[(tert-Butoxycarbonyl)amino]-4-hydroxycyclohexane-1-carboxylic acid; 1-Amino-4-hydroxycylclohexane-1-carboxylic acid, N-BOC protected

Database IDs

• CAS Number: 369403-08-7
• MDL Number: MFCD02683153
• PubChem SID: 162058219
• PubChem CID: 2734594

CALCULATED PROPERTIES

• Acid pKa: 3.9185646
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6024857
• LogD (pH = 7.4): -2.2185802
• Log P: 0.985321
• Molar Refractivity: 63.5999 cm^3
• Polarizability: 25.256908 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%