1-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-ethylcyclohexane-1-carboxylic acid

C16H25NO3 — CID 43341525

IUPAC1-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)CC2C=CCC2)(C(=O)O)CC1
InChIInChI=1S/C16H25NO3/c1-2-12-7-9-16(10-8-12,15(19)20)17-14(18)11-13-5-3-4-6-13/h3,5,12-13H,2,4,6-11H2,1H3,(H,17,18)(H,19,20)
InChIKeySGWRVUAWZHLUFK-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.88
Rot. Bonds5

About 1-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-ethylcyclohexane-1-carboxylic acid

1-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 43341525) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-ethylcyclohexane-1-carboxylic acid
PubChem CID43341525
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name1-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)CC2C=CCC2)(C(=O)O)CC1
InChIInChI=1S/C16H25NO3/c1-2-12-7-9-16(10-8-12,15(19)20)17-14(18)11-13-5-3-4-6-13/h3,5,12-13H,2,4,6-11H2,1H3,(H,17,18)(H,19,20)
InChIKeySGWRVUAWZHLUFK-UHFFFAOYSA-N
XLogP2.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-ethylcyclohexane-1-carboxylic acid (CID 43341525) is 1-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(NC(=O)CC2C=CCC2)(C(=O)O)CC1.
What is the InChIKey of 1-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is SGWRVUAWZHLUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-2-12-7-9-16(10-8-12,15(19)20)17-14(18)11-13-5-3-4-6-13/h3,5,12-13H,2,4,6-11H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
1-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 279.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 43341525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).