3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-fluorobenzoic acid

C14H12FNO4 — CID 103979266

IUPAC3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(N2C(=O)C3CCCC3C2=O)c1
InChIInChI=1S/C14H12FNO4/c15-10-5-4-7(14(19)20)6-11(10)16-12(17)8-2-1-3-9(8)13(16)18/h4-6,8-9H,1-3H2,(H,19,20)
InChIKeyQGUUFUAPGWMRAL-UHFFFAOYSA-N
MW277.25 g/mol
LogP1.81
Rot. Bonds2

About 3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-fluorobenzoic acid

3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-fluorobenzoic acid (PubChem CID 103979266) has the molecular formula C14H12FNO4 and a molecular weight of 277.25 g/mol. Its IUPAC name is 3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-fluorobenzoic acid
PubChem CID103979266
Molecular FormulaC14H12FNO4
Molecular Weight277.25 g/mol
Exact Mass277.08
IUPAC Name3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(N2C(=O)C3CCCC3C2=O)c1
InChIInChI=1S/C14H12FNO4/c15-10-5-4-7(14(19)20)6-11(10)16-12(17)8-2-1-3-9(8)13(16)18/h4-6,8-9H,1-3H2,(H,19,20)
InChIKeyQGUUFUAPGWMRAL-UHFFFAOYSA-N
XLogP1.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-fluorobenzoic acid?
The IUPAC name of 3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-fluorobenzoic acid (CID 103979266) is 3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(N2C(=O)C3CCCC3C2=O)c1.
What is the InChIKey of 3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-fluorobenzoic acid?
The InChIKey is QGUUFUAPGWMRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO4/c15-10-5-4-7(14(19)20)6-11(10)16-12(17)8-2-1-3-9(8)13(16)18/h4-6,8-9H,1-3H2,(H,19,20).
What are the key properties of 3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-fluorobenzoic acid?
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-fluorobenzoic acid has a molecular weight of 277.25 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-fluorobenzoic acid is sourced from PubChem (CID 103979266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).