6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-2-carboxylic acid

C13H16N2O4 — CID 131531623

IUPAC6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2ccc(C(=O)O)nc2C1
InChIInChI=1S/C13H16N2O4/c1-13(2,3)19-12(18)15-6-8-4-5-9(11(16)17)14-10(8)7-15/h4-5H,6-7H2,1-3H3,(H,16,17)
InChIKeyOYGRJHUIQHGYPN-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.03
Rot. Bonds1

About 6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-2-carboxylic acid

6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-2-carboxylic acid (PubChem CID 131531623) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-2-carboxylic acid
PubChem CID131531623
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2ccc(C(=O)O)nc2C1
InChIInChI=1S/C13H16N2O4/c1-13(2,3)19-12(18)15-6-8-4-5-9(11(16)17)14-10(8)7-15/h4-5H,6-7H2,1-3H3,(H,16,17)
InChIKeyOYGRJHUIQHGYPN-UHFFFAOYSA-N
XLogP2.03
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-2-carboxylic acid (CID 131531623) is 6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)N1Cc2ccc(C(=O)O)nc2C1.
What is the InChIKey of 6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-2-carboxylic acid?
The InChIKey is OYGRJHUIQHGYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-13(2,3)19-12(18)15-6-8-4-5-9(11(16)17)14-10(8)7-15/h4-5H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-2-carboxylic acid?
6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-2-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 131531623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).