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

C12H17NO4 — CID 103979260

IUPAC2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)C2CCCC2C1=O
InChIInChI=1S/C12H17NO4/c1-2-4-9(12(16)17)13-10(14)7-5-3-6-8(7)11(13)15/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeyHKPHYPLHTBMLBU-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.02
Rot. Bonds4

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

2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid (PubChem CID 103979260) 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)pentanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid
PubChem CID103979260
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)pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)C2CCCC2C1=O
InChIInChI=1S/C12H17NO4/c1-2-4-9(12(16)17)13-10(14)7-5-3-6-8(7)11(13)15/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeyHKPHYPLHTBMLBU-UHFFFAOYSA-N
XLogP1.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.02
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

(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)pentanoic acid?
The IUPAC name of 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid (CID 103979260) is 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid.
What is the SMILES notation for 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid?
The canonical SMILES for 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid is CCCC(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)pentanoic acid?
The InChIKey is HKPHYPLHTBMLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-4-9(12(16)17)13-10(14)7-5-3-6-8(7)11(13)15/h7-9H,2-6H2,1H3,(H,16,17).
What are the key properties of 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid?
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.02, 4 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)pentanoic acid is sourced from PubChem (CID 103979260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).