4-(3,3,3-trifluoropropylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid

C10H13F3N2O3 — CID 79216061

IUPAC4-(3,3,3-trifluoropropylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NCCC(F)(F)F)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C10H13F3N2O3/c11-10(12,13)3-4-14-9(18)15-7-2-1-6(5-7)8(16)17/h1-2,6-7H,3-5H2,(H,16,17)(H2,14,15,18)
InChIKeyQPALNGMVKPSARK-UHFFFAOYSA-N
MW266.22 g/mol
LogP1.27
Rot. Bonds4

About 4-(3,3,3-trifluoropropylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid

4-(3,3,3-trifluoropropylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid (PubChem CID 79216061) has the molecular formula C10H13F3N2O3 and a molecular weight of 266.22 g/mol. Its IUPAC name is 4-(3,3,3-trifluoropropylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-(3,3,3-trifluoropropylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
PubChem CID79216061
Molecular FormulaC10H13F3N2O3
Molecular Weight266.22 g/mol
Exact Mass266.09
IUPAC Name4-(3,3,3-trifluoropropylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NCCC(F)(F)F)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C10H13F3N2O3/c11-10(12,13)3-4-14-9(18)15-7-2-1-6(5-7)8(16)17/h1-2,6-7H,3-5H2,(H,16,17)(H2,14,15,18)
InChIKeyQPALNGMVKPSARK-UHFFFAOYSA-N
XLogP1.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 79191688
CID 79191688
CID 79191689
CID 79191689
CID 79208511
CID 79208511
CID 79209221
CID 79209221
CID 79209347
CID 79209347
CID 79210338
CID 79210338
CID 79211291
CID 79211291
CID 79215834
CID 79215834
CID 79216489
CID 79216489
CID 79216572
CID 79216572
CID 79216712
CID 79216712
CID 79216781
CID 79216781

Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoropropylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-(3,3,3-trifluoropropylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid (CID 79216061) is 4-(3,3,3-trifluoropropylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-(3,3,3-trifluoropropylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-(3,3,3-trifluoropropylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid is O=C(NCCC(F)(F)F)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-(3,3,3-trifluoropropylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
The InChIKey is QPALNGMVKPSARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O3/c11-10(12,13)3-4-14-9(18)15-7-2-1-6(5-7)8(16)17/h1-2,6-7H,3-5H2,(H,16,17)(H2,14,15,18).
What are the key properties of 4-(3,3,3-trifluoropropylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
4-(3,3,3-trifluoropropylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid has a molecular weight of 266.22 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoropropylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79216061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).