(E)-N-[(1s,4s)-4-aminocyclohexyl](tert-butoxy)carboximidic acid

• ChemBase ID: 288383
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: CC(C)(C)O/C(=N/[C@@H]1CC[C@@H](CC1)N)/O
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)/N=C(/OC(C)(C)C)\O
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9/h8-9H,4-7,12H2,1-3H3,(H,13,14)/t8-,9+
• InChIKey: FEYLUKDSKVSMSZ-DTORHVGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(1s,4s)-4-aminocyclohexyl](tert-butoxy)carboximidic acid
• IUPAC Traditional name: (E)-N-[(1s,4s)-4-aminocyclohexyl](tert-butoxy)carboximidic acid
• Synonyms: tert-Butyl (cis-4-aminocyclohexyl)carbamate

Database IDs

• CAS Number: 247570-24-7
• MDL Number: MFCD03844604
• PubChem SID: 180673914
• PubChem CID: 2756050

CALCULATED PROPERTIES

• Acid pKa: 1.6589775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.31160173
• LogD (pH = 7.4): -0.30420125
• Log P: -0.30413318
• Molar Refractivity: 59.9236 cm^3
• Polarizability: 23.828447 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%