1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-3,3-dimethylbutan-1-one hydrochloride

• ChemBase ID: 270523
• Molecular Formular: C12H23ClN2O
• Molecular Mass: 246.77682
• Monoisotopic Mass: 246.14989105
• SMILES: N1(C(=O)CC(C)(C)C)[C@H]2[C@@H](CC1)CNC2.Cl
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)CC(C)(C)C.Cl
• InChI: InChI=1S/C12H22N2O.ClH/c1-12(2,3)6-11(15)14-5-4-9-7-13-8-10(9)14;/h9-10,13H,4-8H2,1-3H3;1H/t9-,10+;/m0./s1
• InChIKey: BSLUKBHDQHNJSF-BAUSSPIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-3,3-dimethylbutan-1-one hydrochloride
• IUPAC Traditional name: 1-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3,3-dimethylbutan-1-one hydrochloride
• Synonyms: 1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-3,3-dimethylbutan-1-one hydrochloride

Database IDs

• MDL Number: MFCD17480414
• PubChem SID: 164326433
• PubChem CID: 50988060

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.495207
• LogD (pH = 7.4): -2.1097715
• Log P: 0.73882365
• Molar Refractivity: 60.4867 cm^3
• Polarizability: 24.10781 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 1.075

Product Information

• Purity: 95%