5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid

C13H18N2O4 — CID 66523307

IUPAC5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c(C(=O)O)cc2C1
InChIInChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)15-5-4-9-8(7-15)6-10(14-9)11(16)17/h6,14H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyXLSHSCVDYZJSBV-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.01
Rot. Bonds1

About 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid

5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid (PubChem CID 66523307) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid
PubChem CID66523307
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c(C(=O)O)cc2C1
InChIInChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)15-5-4-9-8(7-15)6-10(14-9)11(16)17/h6,14H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyXLSHSCVDYZJSBV-UHFFFAOYSA-N
XLogP2.01
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid (CID 66523307) is 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCc2[nH]c(C(=O)O)cc2C1.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid?
The InChIKey is XLSHSCVDYZJSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)15-5-4-9-8(7-15)6-10(14-9)11(16)17/h6,14H,4-5,7H2,1-3H3,(H,16,17).
What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid?
5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 66523307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).