tert-butyl 3-aminopropanoate

• ChemBase ID: 278894
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(=O)(OC(C)(C)C)CCN
• Canonical SMILES: NCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C7H15NO2/c1-7(2,3)10-6(9)4-5-8/h4-5,8H2,1-3H3
• InChIKey: ZJXHVYSDMUKUCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-aminopropanoate
• IUPAC Traditional name: tert-butyl 3-aminopropanoate
• Synonyms: tert-butyl 3-aminopropanoate

Database IDs

• CAS Number: 15231-41-1
• MDL Number: MFCD06212562
• PubChem SID: 164334804
• PubChem CID: 4192171

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6738484
• LogD (pH = 7.4): -1.5766307
• Log P: 0.2893909
• Molar Refractivity: 39.2775 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.838

Product Information

• Purity: 95%; 95+%