2-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one hydrochloride

• ChemBase ID: 48819
• Molecular Formular: C9H19ClN2O2
• Molecular Mass: 222.71236
• Monoisotopic Mass: 222.11350554
• SMILES: N1(C(=O)C(N)C(C)C)CC(CC1)O.Cl
• Canonical SMILES: OC1CCN(C1)C(=O)C(C(C)C)N.Cl
• InChI: InChI=1S/C9H18N2O2.ClH/c1-6(2)8(10)9(13)11-4-3-7(12)5-11;/h6-8,12H,3-5,10H2,1-2H3;1H
• InChIKey: BJINDKMDQJRLQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one hydrochloride
• Synonyms: 2-Amino-1-(3-hydroxy-1-pyrrolidinyl)-3-methyl-1-butanone hydrochloride

Database IDs

• MDL Number: MFCD13562068
• PubChem SID: 162053582
• PubChem CID: 53408993

CALCULATED PROPERTIES

• Acid pKa: 14.827431
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.512004
• LogD (pH = 7.4): -1.9273404
• Log P: -0.7927067
• Molar Refractivity: 49.9674 cm^3
• Polarizability: 19.94658 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false