tert-butyl 3-aminocyclohexane-1-carboxylate

• ChemBase ID: 29686
• Molecular Formular: C11H21NO2
• Molecular Mass: 199.28994
• Monoisotopic Mass: 199.15722892
• SMILES: C1(CC(CCC1)N)C(=O)OC(C)(C)C
• Canonical SMILES: NC1CCCC(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO2/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h8-9H,4-7,12H2,1-3H3
• InChIKey: MDFWHHAKFURWJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-aminocyclohexane-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-aminocyclohexane-1-carboxylate
• Synonyms: cis + trans t-Butyl-3-aminocyclohexane carboxylate

Database IDs

• MDL Number: MFCD10688271
• PubChem SID: 160992993
• PubChem CID: 45598107

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4312509
• LogD (pH = 7.4): -1.1349506
• Log P: 1.5964099
• Molar Refractivity: 55.7476 cm^3
• Polarizability: 22.55125 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false