2,2-dimethyl-1-{2-methyl-octahydropyrrolo[2,3-c]pyrrol-1-yl}propan-1-one

• ChemBase ID: 237215
• Molecular Formular: C12H22N2O
• Molecular Mass: 210.31588
• Monoisotopic Mass: 210.17321333
• SMILES: N1(C(=O)C(C)(C)C)C(CC2C1CNC2)C
• Canonical SMILES: CC1CC2C(N1C(=O)C(C)(C)C)CNC2
• InChI: InChI=1S/C12H22N2O/c1-8-5-9-6-13-7-10(9)14(8)11(15)12(2,3)4/h8-10,13H,5-7H2,1-4H3
• InChIKey: CYHXMDGVHQPUBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-{2-methyl-octahydropyrrolo[2,3-c]pyrrol-1-yl}propan-1-one
• IUPAC Traditional name: 2,2-dimethyl-1-{2-methyl-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl}propan-1-one
• Synonyms: 2,2-dimethyl-1-{2-methyl-octahydropyrrolo[2,3-c]pyrrol-1-yl}propan-1-one

Database IDs

• MDL Number: MFCD12082303
• PubChem SID: 164293125
• PubChem CID: 43595515

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0112493
• LogD (pH = 7.4): -1.6252594
• Log P: 1.2227644
• Molar Refractivity: 60.3563 cm^3
• Polarizability: 24.10781 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): 0.975

Product Information

• Purity: 95%