2,3-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid

C11H16F3NO3 — CID 76993003

IUPAC2,3-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C11H16F3NO3/c1-6(2)15(5-11(12,13)14)9(16)7(3)8(4)10(17)18/h6H,5H2,1-4H3,(H,17,18)
InChIKeyHHNSUWWXBZRSMO-UHFFFAOYSA-N
MW267.25 g/mol
LogP2.21
Rot. Bonds4

About 2,3-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid

2,3-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid (PubChem CID 76993003) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
PubChem CID76993003
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Name2,3-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C11H16F3NO3/c1-6(2)15(5-11(12,13)14)9(16)7(3)8(4)10(17)18/h6H,5H2,1-4H3,(H,17,18)
InChIKeyHHNSUWWXBZRSMO-UHFFFAOYSA-N
XLogP2.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid (CID 76993003) is 2,3-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N(CC(F)(F)F)C(C)C.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The InChIKey is HHNSUWWXBZRSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-6(2)15(5-11(12,13)14)9(16)7(3)8(4)10(17)18/h6H,5H2,1-4H3,(H,17,18).
What are the key properties of 2,3-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
2,3-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid has a molecular weight of 267.25 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid is sourced from PubChem (CID 76993003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).