4-(oxan-4-ylmethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid

C13H20N2O4 — CID 79210811

IUPAC4-(oxan-4-ylmethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NCC1CCOCC1)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C13H20N2O4/c16-12(17)10-1-2-11(7-10)15-13(18)14-8-9-3-5-19-6-4-9/h1-2,9-11H,3-8H2,(H,16,17)(H2,14,15,18)
InChIKeyRXZKYIRCWYRRAE-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.74
Rot. Bonds4

About 4-(oxan-4-ylmethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid

4-(oxan-4-ylmethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid (PubChem CID 79210811) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-(oxan-4-ylmethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-(oxan-4-ylmethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
PubChem CID79210811
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name4-(oxan-4-ylmethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NCC1CCOCC1)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C13H20N2O4/c16-12(17)10-1-2-11(7-10)15-13(18)14-8-9-3-5-19-6-4-9/h1-2,9-11H,3-8H2,(H,16,17)(H2,14,15,18)
InChIKeyRXZKYIRCWYRRAE-UHFFFAOYSA-N
XLogP0.74
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-ethylcyclohexyl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79191671
4-(ethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216361
4-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79191805
4-(2-cyclopentylethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216844
4-(2-methoxyethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216090
4-(pentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216817
4-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 106279258
4-[(4-bromothiophen-2-yl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79210813
4-(3-sulfamoylpropylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79215980
4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 106279455
4-[(2-cyclohexylacetyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79208872
1-(2-hydroxyethyl)-3-(oxan-4-ylmethyl)urea
CID 117234625

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-ylmethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-(oxan-4-ylmethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid (CID 79210811) is 4-(oxan-4-ylmethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-(oxan-4-ylmethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-(oxan-4-ylmethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid is O=C(NCC1CCOCC1)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-(oxan-4-ylmethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
The InChIKey is RXZKYIRCWYRRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c16-12(17)10-1-2-11(7-10)15-13(18)14-8-9-3-5-19-6-4-9/h1-2,9-11H,3-8H2,(H,16,17)(H2,14,15,18).
What are the key properties of 4-(oxan-4-ylmethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
4-(oxan-4-ylmethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-ylmethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79210811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).