4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]-4-oxobut-2-enoic acid

C9H11F3N2O4 — CID 77073313

IUPAC4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCN(CCC(F)(F)F)C(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C9H11F3N2O4/c1-14(5-4-9(10,11)12)8(18)13-6(15)2-3-7(16)17/h2-3H,4-5H2,1H3,(H,16,17)(H,13,15,18)
InChIKeyMHPCXILHBNBWKA-UHFFFAOYSA-N
MW268.19 g/mol
LogP0.75
Rot. Bonds4

About 4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]-4-oxobut-2-enoic acid

4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]-4-oxobut-2-enoic acid (PubChem CID 77073313) has the molecular formula C9H11F3N2O4 and a molecular weight of 268.19 g/mol. Its IUPAC name is 4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]-4-oxobut-2-enoic acid
PubChem CID77073313
Molecular FormulaC9H11F3N2O4
Molecular Weight268.19 g/mol
Exact Mass268.07
IUPAC Name4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCN(CCC(F)(F)F)C(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C9H11F3N2O4/c1-14(5-4-9(10,11)12)8(18)13-6(15)2-3-7(16)17/h2-3H,4-5H2,1H3,(H,16,17)(H,13,15,18)
InChIKeyMHPCXILHBNBWKA-UHFFFAOYSA-N
XLogP0.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]-4-oxobut-2-enoic acid (CID 77073313) is 4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]-4-oxobut-2-enoic acid is CN(CCC(F)(F)F)C(=O)NC(=O)C=CC(=O)O.
What is the InChIKey of 4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is MHPCXILHBNBWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O4/c1-14(5-4-9(10,11)12)8(18)13-6(15)2-3-7(16)17/h2-3H,4-5H2,1H3,(H,16,17)(H,13,15,18).
What are the key properties of 4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 268.19 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 77073313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).