tert-butyl (2S)-2-amino-2-cyclohexylacetate hydrochloride

• ChemBase ID: 291983
• Molecular Formular: C12H24ClNO2
• Molecular Mass: 249.77746
• Monoisotopic Mass: 249.14955669
• SMILES: O=C(OC(C)(C)C)[C@@H](N)C1CCCCC1.Cl
• Canonical SMILES: N[C@H](C(=O)OC(C)(C)C)C1CCCCC1.Cl
• InChI: InChI=1S/C12H23NO2.ClH/c1-12(2,3)15-11(14)10(13)9-7-5-4-6-8-9;/h9-10H,4-8,13H2,1-3H3;1H/t10-;/m0./s1
• InChIKey: IAOLQNWJPAWXBA-PPHPATTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-amino-2-cyclohexylacetate hydrochloride
• IUPAC Traditional name: tert-butyl (2S)-2-amino-2-cyclohexylacetate hydrochloride
• Synonyms: (S)-tert-Butyl 2-amino-2-cyclohexylacetate hydrochloride

Database IDs

• CAS Number: 213475-52-6
• MDL Number: MFCD00270480
• PubChem SID: 180677514
• PubChem CID: 56777185

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44816974
• LogD (pH = 7.4): 2.0464616
• Log P: 2.3786178
• Molar Refractivity: 60.0684 cm^3
• Polarizability: 24.392563 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%