tert-butyl 1H,2H,3H,4H,5H,6H-pyrrolo[3,4-c]pyrrole-2-carboxylate hydrochloride

• ChemBase ID: 263863
• Molecular Formular: C11H19ClN2O2
• Molecular Mass: 246.73376
• Monoisotopic Mass: 246.11350554
• SMILES: N1(C(=O)OC(C)(C)C)CC2=C(C1)CNC2.Cl
• Canonical SMILES: O=C(N1CC2=C(C1)CNC2)OC(C)(C)C.Cl
• InChI: InChI=1S/C11H18N2O2.ClH/c1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13;/h12H,4-7H2,1-3H3;1H
• InChIKey: JJRPXOQSXGBENW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1H,2H,3H,4H,5H,6H-pyrrolo[3,4-c]pyrrole-2-carboxylate hydrochloride
• IUPAC Traditional name: tert-butyl 1H,3H,4H,5H,6H-pyrrolo[3,4-c]pyrrole-2-carboxylate hydrochloride
• Synonyms: tert-butyl 1H,2H,3H,4H,5H,6H-pyrrolo[3,4-c]pyrrole-2-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD13196187
• PubChem SID: 164319773
• PubChem CID: 45792433

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0186203
• LogD (pH = 7.4): -2.6348488
• Log P: 0.21546121
• Molar Refractivity: 58.3223 cm^3
• Polarizability: 22.724617 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.223

Product Information

• Purity: 95%