tert-butyl 1-aminocyclohexane-1-carboxylate

• ChemBase ID: 241425
• Molecular Formular: C11H21NO2
• Molecular Mass: 199.28994
• Monoisotopic Mass: 199.15722892
• SMILES: C(=O)(C1(N)CCCCC1)OC(C)(C)C
• Canonical SMILES: O=C(C1(N)CCCCC1)OC(C)(C)C
• InChI: InChI=1S/C11H21NO2/c1-10(2,3)14-9(13)11(12)7-5-4-6-8-11/h4-8,12H2,1-3H3
• InChIKey: JGQSREKJPFNXQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-aminocyclohexane-1-carboxylate
• IUPAC Traditional name: tert-butyl 1-aminocyclohexane-1-carboxylate
• Synonyms: tert-butyl 1-aminocyclohexane-1-carboxylate

Database IDs

• MDL Number: MFCD12804787
• PubChem SID: 164297335
• PubChem CID: 60911834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.07525629
• LogD (pH = 7.4): 1.5950215
• Log P: 2.0797958
• Molar Refractivity: 55.6321 cm^3
• Polarizability: 22.55125 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.42

Product Information

• Purity: 95%