tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate

• ChemBase ID: 61594
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C(=O)(N[C@@H]1[C@H](N)CCCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1CCCC[C@H]1N
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12/h8-9H,4-7,12H2,1-3H3,(H,13,14)/t8-,9+/m1/s1
• InChIKey: AKVIZYGPJIWKOS-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate
• Synonyms: tert-Butyl [(1R,2S)-2-aminocyclohex-1-yl]carbamate; (1R,2S)-1,2-diaminocyclohexane, N1-BOC protected; (1R,2S)-Cyclohexane-1,2-diamine, 1-BOC protected; tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate >98%ee; tert-Butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate; tert-Butyl ((1S,2R)-2-aminocyclohexyl)carbamate

Database IDs

• CAS Number: 365996-30-1; 364385-54-6
• MDL Number: MFCD09952105
• PubChem SID: 162027335
• PubChem CID: 1514389

CALCULATED PROPERTIES

• Acid pKa: 14.93918
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5006162
• LogD (pH = 7.4): -0.5369859
• Log P: 1.4841237
• Molar Refractivity: 58.825 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

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

Product Information

• Purity: >98%; 98%