4-(2,2,2-trifluoroethoxycarbonylamino)cyclopent-2-ene-1-carboxylic acid

C9H10F3NO4 — CID 79215834

IUPAC4-(2,2,2-trifluoroethoxycarbonylamino)cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NC1C=CC(C(=O)O)C1)OCC(F)(F)F
InChIInChI=1S/C9H10F3NO4/c10-9(11,12)4-17-8(16)13-6-2-1-5(3-6)7(14)15/h1-2,5-6H,3-4H2,(H,13,16)(H,14,15)
InChIKeyJJSRTFQODGDMOW-UHFFFAOYSA-N
MW253.18 g/mol
LogP1.30
Rot. Bonds3

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

4-(2,2,2-trifluoroethoxycarbonylamino)cyclopent-2-ene-1-carboxylic acid (PubChem CID 79215834) has the molecular formula C9H10F3NO4 and a molecular weight of 253.18 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethoxycarbonylamino)cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethoxycarbonylamino)cyclopent-2-ene-1-carboxylic acid
PubChem CID79215834
Molecular FormulaC9H10F3NO4
Molecular Weight253.18 g/mol
Exact Mass253.06
IUPAC Name4-(2,2,2-trifluoroethoxycarbonylamino)cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NC1C=CC(C(=O)O)C1)OCC(F)(F)F
InChIInChI=1S/C9H10F3NO4/c10-9(11,12)4-17-8(16)13-6-2-1-5(3-6)7(14)15/h1-2,5-6H,3-4H2,(H,13,16)(H,14,15)
InChIKeyJJSRTFQODGDMOW-UHFFFAOYSA-N
XLogP1.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 51.30
H-Bond Donors ≤ 52
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-(2,2,2-trifluoroethoxycarbonylamino)cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-(2,2,2-trifluoroethoxycarbonylamino)cyclopent-2-ene-1-carboxylic acid (CID 79215834) is 4-(2,2,2-trifluoroethoxycarbonylamino)cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroethoxycarbonylamino)cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-(2,2,2-trifluoroethoxycarbonylamino)cyclopent-2-ene-1-carboxylic acid is O=C(NC1C=CC(C(=O)O)C1)OCC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethoxycarbonylamino)cyclopent-2-ene-1-carboxylic acid?
The InChIKey is JJSRTFQODGDMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO4/c10-9(11,12)4-17-8(16)13-6-2-1-5(3-6)7(14)15/h1-2,5-6H,3-4H2,(H,13,16)(H,14,15).
What are the key properties of 4-(2,2,2-trifluoroethoxycarbonylamino)cyclopent-2-ene-1-carboxylic acid?
4-(2,2,2-trifluoroethoxycarbonylamino)cyclopent-2-ene-1-carboxylic acid has a molecular weight of 253.18 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethoxycarbonylamino)cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79215834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).