(2S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-one

• ChemBase ID: 1653
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: C1CN(CC1)C(=O)[C@H](C(C)C)N
• Canonical SMILES: N[C@H](C(=O)N1CCCC1)C(C)C
• InChI: InChI=1S/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/m0/s1
• InChIKey: IHBAVXVTGLANPI-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-one
• IUPAC Traditional name: (2S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-one
• Synonyms: 2-Amino-3-Methyl-1-Pyrrolidin-1-Yl-Butan-1-One

Database IDs

• PubChem SID: 46508828; 160965110
• PubChem CID: 447256

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.364332
• LogD (pH = 7.4): -0.77968824
• Log P: 0.3549909
• Molar Refractivity: 48.6495 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.26
• LOG S: 0.16
• Solubility (Water): 2.44e+02 g/l

DETAILS

DrugBank - DB01884

Drug information: experimental