2-[1-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]cyclobutyl]acetic acid

C14H14N2O4 — CID 81165127

IUPAC2-[1-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CN2C(=O)c3ccncc3C2=O)CCC1
InChIInChI=1S/C14H14N2O4/c17-11(18)6-14(3-1-4-14)8-16-12(19)9-2-5-15-7-10(9)13(16)20/h2,5,7H,1,3-4,6,8H2,(H,17,18)
InChIKeyXYELGQNMTRARAD-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.32
Rot. Bonds4

About 2-[1-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]cyclobutyl]acetic acid

2-[1-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]cyclobutyl]acetic acid (PubChem CID 81165127) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[1-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]cyclobutyl]acetic acid
PubChem CID81165127
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name2-[1-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CN2C(=O)c3ccncc3C2=O)CCC1
InChIInChI=1S/C14H14N2O4/c17-11(18)6-14(3-1-4-14)8-16-12(19)9-2-5-15-7-10(9)13(16)20/h2,5,7H,1,3-4,6,8H2,(H,17,18)
InChIKeyXYELGQNMTRARAD-UHFFFAOYSA-N
XLogP1.32
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]cyclobutyl]acetic acid (CID 81165127) is 2-[1-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]cyclobutyl]acetic acid is O=C(O)CC1(CN2C(=O)c3ccncc3C2=O)CCC1.
What is the InChIKey of 2-[1-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]cyclobutyl]acetic acid?
The InChIKey is XYELGQNMTRARAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c17-11(18)6-14(3-1-4-14)8-16-12(19)9-2-5-15-7-10(9)13(16)20/h2,5,7H,1,3-4,6,8H2,(H,17,18).
What are the key properties of 2-[1-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]cyclobutyl]acetic acid?
2-[1-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]cyclobutyl]acetic acid has a molecular weight of 274.28 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 81165127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).