4-amino-1-tert-butylpyrrolidin-2-one hydrochloride

• ChemBase ID: 285728
• Molecular Formular: C8H17ClN2O
• Molecular Mass: 192.68638
• Monoisotopic Mass: 192.10294085
• SMILES: N1(C(=O)CC(C1)N)C(C)(C)C.Cl
• Canonical SMILES: NC1CN(C(=O)C1)C(C)(C)C.Cl
• InChI: InChI=1S/C8H16N2O.ClH/c1-8(2,3)10-5-6(9)4-7(10)11;/h6H,4-5,9H2,1-3H3;1H
• InChIKey: XLLWYRWOANGKEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-tert-butylpyrrolidin-2-one hydrochloride
• IUPAC Traditional name: 4-amino-1-tert-butylpyrrolidin-2-one hydrochloride
• Synonyms: 4-amino-1-tert-butylpyrrolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD21602617
• PubChem SID: 180671259
• PubChem CID: 73994754

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.28075
• LogD (pH = 7.4): -2.1335917
• Log P: -0.32785153
• Molar Refractivity: 43.8252 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.877

Product Information

• Purity: 95%