4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C12H16F3NO5 — CID 76992609

IUPAC4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C12H16F3NO5/c1-7(8(2)11(19)20)10(18)16(6-12(13,14)15)5-4-9(17)21-3/h4-6H2,1-3H3,(H,19,20)
InChIKeyUTJLSERWWRWZSG-UHFFFAOYSA-N
MW311.26 g/mol
LogP1.36
Rot. Bonds6

About 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992609) has the molecular formula C12H16F3NO5 and a molecular weight of 311.26 g/mol. Its IUPAC name is 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992609
Molecular FormulaC12H16F3NO5
Molecular Weight311.26 g/mol
Exact Mass311.10
IUPAC Name4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C12H16F3NO5/c1-7(8(2)11(19)20)10(18)16(6-12(13,14)15)5-4-9(17)21-3/h4-6H2,1-3H3,(H,19,20)
InChIKeyUTJLSERWWRWZSG-UHFFFAOYSA-N
XLogP1.36
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
CID 55049303
methyl 3-[butanoyl(2,2,2-trifluoroethyl)amino]propanoate
CID 60794156
methyl 3-[cyclopropanecarbonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 60794433
methyl 3-[2-chloropropanoyl(2,2,2-trifluoroethyl)amino]propanoate
CID 54875687
methyl 3-[[(2S)-2-amino-3-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate
CID 61172693
methyl 3-[(4-amino-3-methoxybutanoyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 103155182
methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]propanoate
CID 61164154
methyl 3-[(4-methylpiperidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 63122134
methyl 3-[[1-(aminomethyl)cyclobutanecarbonyl]-(2,2,2-trifluoroethyl)amino]propanoate
CID 115448091
methyl 3-[ethyl(3,3,3-trifluoropropanoyl)amino]propanoate
CID 61010157
methyl 3-[[2-[1-(aminomethyl)cyclobutyl]acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
CID 81172635
methyl 3-[piperidine-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 60947149

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992609) is 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is COC(=O)CCN(CC(F)(F)F)C(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is UTJLSERWWRWZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO5/c1-7(8(2)11(19)20)10(18)16(6-12(13,14)15)5-4-9(17)21-3/h4-6H2,1-3H3,(H,19,20).
What are the key properties of 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 311.26 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).