4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid

C11H16F2N2O4 — CID 107481820

IUPAC4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(NC(=O)N(CCO)CC(F)F)C1
InChIInChI=1S/C11H16F2N2O4/c12-9(13)6-15(3-4-16)11(19)14-8-2-1-7(5-8)10(17)18/h1-2,7-9,16H,3-6H2,(H,14,19)(H,17,18)
InChIKeyTYLLEVDKSROKRI-UHFFFAOYSA-N
MW278.25 g/mol
LogP0.28
Rot. Bonds6

About 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid

4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 107481820) has the molecular formula C11H16F2N2O4 and a molecular weight of 278.25 g/mol. Its IUPAC name is 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID107481820
Molecular FormulaC11H16F2N2O4
Molecular Weight278.25 g/mol
Exact Mass278.11
IUPAC Name4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(NC(=O)N(CCO)CC(F)F)C1
InChIInChI=1S/C11H16F2N2O4/c12-9(13)6-15(3-4-16)11(19)14-8-2-1-7(5-8)10(17)18/h1-2,7-9,16H,3-6H2,(H,14,19)(H,17,18)
InChIKeyTYLLEVDKSROKRI-UHFFFAOYSA-N
XLogP0.28
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 50.28
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-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid (CID 107481820) is 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid is O=C(O)C1C=CC(NC(=O)N(CCO)CC(F)F)C1.
What is the InChIKey of 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is TYLLEVDKSROKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O4/c12-9(13)6-15(3-4-16)11(19)14-8-2-1-7(5-8)10(17)18/h1-2,7-9,16H,3-6H2,(H,14,19)(H,17,18).
What are the key properties of 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid?
4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 278.25 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 107481820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).