4-[(3-ethoxycyclobutyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid

C13H20N2O4 — CID 114120236

IUPAC4-[(3-ethoxycyclobutyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCCOC1CC(NC(=O)NC2C=CC(C(=O)O)C2)C1
InChIInChI=1S/C13H20N2O4/c1-2-19-11-6-10(7-11)15-13(18)14-9-4-3-8(5-9)12(16)17/h3-4,8-11H,2,5-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyXMUXCNKUNJQKQB-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.88
Rot. Bonds5

About 4-[(3-ethoxycyclobutyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid

4-[(3-ethoxycyclobutyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 114120236) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-[(3-ethoxycyclobutyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-ethoxycyclobutyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
PubChem CID114120236
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name4-[(3-ethoxycyclobutyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCCOC1CC(NC(=O)NC2C=CC(C(=O)O)C2)C1
InChIInChI=1S/C13H20N2O4/c1-2-19-11-6-10(7-11)15-13(18)14-9-4-3-8(5-9)12(16)17/h3-4,8-11H,2,5-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyXMUXCNKUNJQKQB-UHFFFAOYSA-N
XLogP0.88
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4-[(3-ethoxycyclobutyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(3-ethoxycyclobutyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid (CID 114120236) is 4-[(3-ethoxycyclobutyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(3-ethoxycyclobutyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(3-ethoxycyclobutyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid is CCOC1CC(NC(=O)NC2C=CC(C(=O)O)C2)C1.
What is the InChIKey of 4-[(3-ethoxycyclobutyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is XMUXCNKUNJQKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-2-19-11-6-10(7-11)15-13(18)14-9-4-3-8(5-9)12(16)17/h3-4,8-11H,2,5-7H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-[(3-ethoxycyclobutyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
4-[(3-ethoxycyclobutyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxycyclobutyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 114120236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).