2-(4-methoxybutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C13H21NO4 — CID 102891612

IUPAC2-(4-methoxybutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCOCCCC(=O)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C13H21NO4/c1-18-7-3-6-11(15)14-8-9-4-2-5-10(9)12(14)13(16)17/h9-10,12H,2-8H2,1H3,(H,16,17)
InChIKeyBRFISPSWVXCPMN-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.12
Rot. Bonds5

About 2-(4-methoxybutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-(4-methoxybutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102891612) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-(4-methoxybutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxybutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102891612
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-(4-methoxybutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCOCCCC(=O)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C13H21NO4/c1-18-7-3-6-11(15)14-8-9-4-2-5-10(9)12(14)13(16)17/h9-10,12H,2-8H2,1H3,(H,16,17)
InChIKeyBRFISPSWVXCPMN-UHFFFAOYSA-N
XLogP1.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-methoxybutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

2-pentanoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890157
2-(5-aminohexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895688
2-(4-aminopentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895540
(3S,3aS,6aR)-2-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 141323765
2-[3-(2,2,2-trifluoroethoxy)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891044
2-(3-acetylsulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid
CID 13388638
2-(2-propan-2-ylsulfanylacetyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890624
2-(3-piperidin-4-ylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895645
2-[2-(2,2,2-trifluoroethoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 103206270
2-(3-methylpentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890947
2-(3-piperidin-2-ylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895671
(3R,3aR,6aR)-2-[2-(3-methoxyphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 129469043

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(4-methoxybutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102891612) is 2-(4-methoxybutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(4-methoxybutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(4-methoxybutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is COCCCC(=O)N1CC2CCCC2C1C(=O)O.
What is the InChIKey of 2-(4-methoxybutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is BRFISPSWVXCPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-18-7-3-6-11(15)14-8-9-4-2-5-10(9)12(14)13(16)17/h9-10,12H,2-8H2,1H3,(H,16,17).
What are the key properties of 2-(4-methoxybutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(4-methoxybutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102891612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).