4-(pentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid

C12H20N2O3 — CID 79216817

IUPAC4-(pentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
SMILESCCCCCNC(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C12H20N2O3/c1-2-3-4-7-13-12(17)14-10-6-5-9(8-10)11(15)16/h5-6,9-10H,2-4,7-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyXLVPRUZGSRIYNF-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.51
Rot. Bonds6

About 4-(pentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid

4-(pentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid (PubChem CID 79216817) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4-(pentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-(pentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
PubChem CID79216817
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name4-(pentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
SMILESCCCCCNC(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C12H20N2O3/c1-2-3-4-7-13-12(17)14-10-6-5-9(8-10)11(15)16/h5-6,9-10H,2-4,7-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyXLVPRUZGSRIYNF-UHFFFAOYSA-N
XLogP1.51
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(butylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216867
4-(ethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216361
4-(2-methoxyethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216090
4-(3-sulfamoylpropylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79215980
1-hexyl-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630279
4-(2-cyclopentylethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216844
4-[(4-ethylcyclohexyl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79191671
4-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 106279258
4-[2-(2-methylphenyl)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79757554
4-(2-aminohexanoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79209796
4-[2-(2-fluorophenyl)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79191793
4-[(3-ethoxycyclobutyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 114120236

Frequently Asked Questions

What is the IUPAC name of 4-(pentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-(pentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid (CID 79216817) is 4-(pentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-(pentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-(pentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid is CCCCCNC(=O)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-(pentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
The InChIKey is XLVPRUZGSRIYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-2-3-4-7-13-12(17)14-10-6-5-9(8-10)11(15)16/h5-6,9-10H,2-4,7-8H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-(pentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
4-(pentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79216817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).