2-methylpropyl 2-methyl-octahydropyrrolo[2,3-c]pyrrole-1-carboxylate

• ChemBase ID: 239455
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: N1(C(=O)OCC(C)C)C(CC2C1CNC2)C
• Canonical SMILES: CC(COC(=O)N1C(C)CC2C1CNC2)C
• InChI: InChI=1S/C12H22N2O2/c1-8(2)7-16-12(15)14-9(3)4-10-5-13-6-11(10)14/h8-11,13H,4-7H2,1-3H3
• InChIKey: RYIGOQFWMTVKTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 2-methyl-octahydropyrrolo[2,3-c]pyrrole-1-carboxylate
• IUPAC Traditional name: 2-methylpropyl 2-methyl-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate
• Synonyms: 2-methylpropyl 2-methyl-octahydropyrrolo[2,3-c]pyrrole-1-carboxylate

Database IDs

• MDL Number: MFCD12082836
• PubChem SID: 164295365
• PubChem CID: 43596763

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9471217
• LogD (pH = 7.4): -1.5590086
• Log P: 1.2868223
• Molar Refractivity: 62.0217 cm^3
• Polarizability: 24.80672 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.432

Product Information

• Purity: 95%