4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid

C12H17F3N2O3 — CID 79216854

IUPAC4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C12H17F3N2O3/c1-7(2)17(6-12(13,14)15)11(20)16-9-4-3-8(5-9)10(18)19/h3-4,7-9H,5-6H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyWHMBXVNFIHVYTP-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.00
Rot. Bonds4

About 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid

4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79216854) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79216854
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C12H17F3N2O3/c1-7(2)17(6-12(13,14)15)11(20)16-9-4-3-8(5-9)10(18)19/h3-4,7-9H,5-6H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyWHMBXVNFIHVYTP-UHFFFAOYSA-N
XLogP2.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid (CID 79216854) is 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid is CC(C)N(CC(F)(F)F)C(=O)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is WHMBXVNFIHVYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-7(2)17(6-12(13,14)15)11(20)16-9-4-3-8(5-9)10(18)19/h3-4,7-9H,5-6H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid?
4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79216854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).