ethyl (1s,3s)-3-aminocyclobutane-1-carboxylate hydrochloride

• ChemBase ID: 294764
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: O=C([C@H]1C[C@@H](N)C1)OCC.Cl
• Canonical SMILES: CCOC(=O)[C@@H]1C[C@@H](C1)N.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c1-2-10-7(9)5-3-6(8)4-5;/h5-6H,2-4,8H2,1H3;1H/t5-,6+
• InChIKey: JEJWYGQWKNHONY-KNCHESJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1s,3s)-3-aminocyclobutane-1-carboxylate hydrochloride
• IUPAC Traditional name: ethyl (1s,3s)-3-aminocyclobutane-1-carboxylate hydrochloride
• Synonyms: cis-Ethyl 3-aminocyclobutanecarboxylate hydrochloride

Database IDs

• CAS Number: 957793-35-0
• MDL Number: MFCD12925784
• PubChem SID: 180680295
• PubChem CID: 53308469

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0137491
• LogD (pH = 7.4): -2.5905416
• Log P: 0.01012086
• Molar Refractivity: 37.4886 cm^3
• Polarizability: 15.197755 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%