2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylic acid

C11H15NO5 — CID 22569239

IUPAC2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylic acid
SMILESCC(=O)N1CC2CCCC2C1(C(=O)O)C(=O)O
InChIInChI=1S/C11H15NO5/c1-6(13)12-5-7-3-2-4-8(7)11(12,9(14)15)10(16)17/h7-8H,2-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyVKXAGGKDPHMOEP-UHFFFAOYSA-N
MW241.24 g/mol
LogP0.17
Rot. Bonds2

About 2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylic acid

2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylic acid (PubChem CID 22569239) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is 2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylic acid.

Molecular Properties

Compound Name2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylic acid
PubChem CID22569239
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylic acid
SMILESCC(=O)N1CC2CCCC2C1(C(=O)O)C(=O)O
InChIInChI=1S/C11H15NO5/c1-6(13)12-5-7-3-2-4-8(7)11(12,9(14)15)10(16)17/h7-8H,2-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyVKXAGGKDPHMOEP-UHFFFAOYSA-N
XLogP0.17
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylic acid?
The IUPAC name of 2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylic acid (CID 22569239) is 2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylic acid.
What is the SMILES notation for 2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylic acid?
The canonical SMILES for 2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylic acid is CC(=O)N1CC2CCCC2C1(C(=O)O)C(=O)O.
What is the InChIKey of 2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylic acid?
The InChIKey is VKXAGGKDPHMOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c1-6(13)12-5-7-3-2-4-8(7)11(12,9(14)15)10(16)17/h7-8H,2-5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylic acid?
2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylic acid has a molecular weight of 241.24 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3,3-dicarboxylic acid is sourced from PubChem (CID 22569239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).