2-[(tert-butoxy)carbonyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-1-carboxylic acid

• ChemBase ID: 116457
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: N1(C(c2n(ccc2)CC1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C1N(CCn2c1ccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)15-8-7-14-6-4-5-9(14)10(15)11(16)17/h4-6,10H,7-8H2,1-3H3,(H,16,17)
• InChIKey: QHQCYWJDBHJYAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(tert-butoxy)carbonyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-1-carboxylic acid
• IUPAC Traditional name: 2-(tert-butoxycarbonyl)-1H,3H,4H-pyrrolo[1,2-a]pyrazine-1-carboxylic acid
• Synonyms: 2-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-1-carboxylic acid

Database IDs

• MDL Number: MFCD16653013
• PubChem SID: 162100997
• PubChem CID: 45496476

CALCULATED PROPERTIES

• Acid pKa: 3.8588555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08861168
• LogD (pH = 7.4): -1.6775981
• Log P: 1.5567636
• Molar Refractivity: 67.695 cm^3
• Polarizability: 26.364336 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.584

Product Information

• Purity: 95+%