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

C12H17NO4 — CID 103979229

IUPAC2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1C(=O)C2CCCC2C1=O
InChIInChI=1S/C12H17NO4/c1-6(2)9(12(16)17)13-10(14)7-4-3-5-8(7)11(13)15/h6-9H,3-5H2,1-2H3,(H,16,17)
InChIKeyGBTDCLQFHOHFCK-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.88
Rot. Bonds3

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

2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3-methylbutanoic acid (PubChem CID 103979229) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3-methylbutanoic acid
PubChem CID103979229
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1C(=O)C2CCCC2C1=O
InChIInChI=1S/C12H17NO4/c1-6(2)9(12(16)17)13-10(14)7-4-3-5-8(7)11(13)15/h6-9H,3-5H2,1-2H3,(H,16,17)
InChIKeyGBTDCLQFHOHFCK-UHFFFAOYSA-N
XLogP0.88
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-((3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)propanoic acid
CID 1933963
2-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)-3-methylbutanoic acid
CID 315870
(2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoic acid
CID 25181260
2-(1,3-Dioxohexahydro-1H-4,7-methanoisoindol-2(3H)-yl)propanoic acid
CID 315868
(2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoic acid
CID 11966079
(2R)-2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoic acid
CID 11966086
(2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethylbutanoic acid
CID 138963820
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-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)butanoic acid
CID 315869
1-(2-Cyclopentylpropanoyl)-5-oxopyrrolidine-2-carboxylic acid
CID 68115308

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-methylbutanoic acid?
The IUPAC name of 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3-methylbutanoic acid (CID 103979229) is 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3-methylbutanoic acid is CC(C)C(C(=O)O)N1C(=O)C2CCCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3-methylbutanoic acid?
The InChIKey is GBTDCLQFHOHFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-6(2)9(12(16)17)13-10(14)7-4-3-5-8(7)11(13)15/h6-9H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3-methylbutanoic acid?
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3-methylbutanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.88, 3 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-methylbutanoic acid is sourced from PubChem (CID 103979229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).