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

C17H21NO3 — CID 102890783

IUPAC2-(4-ethylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCCc1ccc(C(=O)N2CC3CCCC3C2C(=O)O)cc1
InChIInChI=1S/C17H21NO3/c1-2-11-6-8-12(9-7-11)16(19)18-10-13-4-3-5-14(13)15(18)17(20)21/h6-9,13-15H,2-5,10H2,1H3,(H,20,21)
InChIKeyLVNMKODSOVHHCX-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.57
Rot. Bonds3

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

2-(4-ethylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102890783) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-(4-ethylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102890783
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-(4-ethylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCCc1ccc(C(=O)N2CC3CCCC3C2C(=O)O)cc1
InChIInChI=1S/C17H21NO3/c1-2-11-6-8-12(9-7-11)16(19)18-10-13-4-3-5-14(13)15(18)17(20)21/h6-9,13-15H,2-5,10H2,1H3,(H,20,21)
InChIKeyLVNMKODSOVHHCX-UHFFFAOYSA-N
XLogP2.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methylsulfanylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890424
2-(3-chloro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890307
2-(3-fluoro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890574
2-(1-methyl-2-oxopyridine-4-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891536
2-(3-iodobenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890595
(3S,3aS,6aS)-2-(1-benzothiophene-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 129469893
2-(1-propylpyrrole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891071
(3S,3aS,6aR)-2-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 141323765
2-(3-hydroxy-2-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891440
2-(2-hydroxy-3-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890380
2-(1,3-dimethylpyrazole-4-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891454
2-(1H-pyrazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890418

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(4-ethylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102890783) is 2-(4-ethylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(4-ethylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(4-ethylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is CCc1ccc(C(=O)N2CC3CCCC3C2C(=O)O)cc1.
What is the InChIKey of 2-(4-ethylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is LVNMKODSOVHHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-11-6-8-12(9-7-11)16(19)18-10-13-4-3-5-14(13)15(18)17(20)21/h6-9,13-15H,2-5,10H2,1H3,(H,20,21).
What are the key properties of 2-(4-ethylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(4-ethylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102890783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).