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

C11H12F3NO4 — CID 113361213

IUPAC2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(C(=O)O)(N1C(=O)C2CCCC2C1=O)C(F)(F)F
InChIInChI=1S/C11H12F3NO4/c1-10(9(18)19,11(12,13)14)15-7(16)5-3-2-4-6(5)8(15)17/h5-6H,2-4H2,1H3,(H,18,19)
InChIKeyCWRXFLJBENDTJJ-UHFFFAOYSA-N
MW279.21 g/mol
LogP1.18
Rot. Bonds2

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

2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 113361213) has the molecular formula C11H12F3NO4 and a molecular weight of 279.21 g/mol. Its IUPAC name is 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID113361213
Molecular FormulaC11H12F3NO4
Molecular Weight279.21 g/mol
Exact Mass279.07
IUPAC Name2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(C(=O)O)(N1C(=O)C2CCCC2C1=O)C(F)(F)F
InChIInChI=1S/C11H12F3NO4/c1-10(9(18)19,11(12,13)14)15-7(16)5-3-2-4-6(5)8(15)17/h5-6H,2-4H2,1H3,(H,18,19)
InChIKeyCWRXFLJBENDTJJ-UHFFFAOYSA-N
XLogP1.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-Dioxo-2-azaspiro[4.4]nonan-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79792174
3,3,3-trifluoro-2-methyl-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid
CID 114391635
2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid
CID 114512362
2-fluoro-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetic acid
CID 114512703
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetic acid
CID 114512793
2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetic acid
CID 114512862
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid
CID 103979235
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanoic acid
CID 103979257
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-methylpentanoic acid
CID 103979262
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-methylpropanoic acid
CID 103979276
2-cyclopropyl-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid
CID 103979329
1-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)cyclopropane-1-carboxylic acid
CID 103979341

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid (CID 113361213) is 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid is CC(C(=O)O)(N1C(=O)C2CCCC2C1=O)C(F)(F)F.
What is the InChIKey of 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is CWRXFLJBENDTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4/c1-10(9(18)19,11(12,13)14)15-7(16)5-3-2-4-6(5)8(15)17/h5-6H,2-4H2,1H3,(H,18,19).
What are the key properties of 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 279.21 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 113361213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).