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1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutane-1-carboxylic acid

C17H22N2O4 — CID 155093194

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2nc(C3(C(=O)O)CCC3)ccc21
InChIInChI=1S/C17H22N2O4/c1-16(2,3)23-15(22)19-10-7-11-12(19)5-6-13(18-11)17(14(20)21)8-4-9-17/h5-6H,4,7-10H2,1-3H3,(H,20,21)
InChIKeyLVNOGTMWJQTNLT-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.89
Rot. Bonds2

About 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutane-1-carboxylic acid

1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutane-1-carboxylic acid (PubChem CID 155093194) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutane-1-carboxylic acid
PubChem CID155093194
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2nc(C3(C(=O)O)CCC3)ccc21
InChIInChI=1S/C17H22N2O4/c1-16(2,3)23-15(22)19-10-7-11-12(19)5-6-13(18-11)17(14(20)21)8-4-9-17/h5-6H,4,7-10H2,1-3H3,(H,20,21)
InChIKeyLVNOGTMWJQTNLT-UHFFFAOYSA-N
XLogP2.89
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutane-1-carboxylic acid (CID 155093194) is 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutane-1-carboxylic acid is CC(C)(C)OC(=O)N1CCc2nc(C3(C(=O)O)CCC3)ccc21.
What is the InChIKey of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutane-1-carboxylic acid?
The InChIKey is LVNOGTMWJQTNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-16(2,3)23-15(22)19-10-7-11-12(19)5-6-13(18-11)17(14(20)21)8-4-9-17/h5-6H,4,7-10H2,1-3H3,(H,20,21).
What are the key properties of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutane-1-carboxylic acid?
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutane-1-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 155093194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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