(Z,3S)-3-[benzoyl-(2,2,2-trifluoroethylamino)amino]-1,4-dimethoxy-4-oxobut-1-en-1-olate

C15H16F3N2O5- — CID 134853676

IUPAC(Z,3S)-3-[benzoyl-(2,2,2-trifluoroethylamino)amino]-1,4-dimethoxy-4-oxobut-1-en-1-olate
SMILESCOC(=O)[C@H](/C=C(/[O-])OC)N(NCC(F)(F)F)C(=O)c1ccccc1
InChIInChI=1S/C15H17F3N2O5/c1-24-12(21)8-11(14(23)25-2)20(19-9-15(16,17)18)13(22)10-6-4-3-5-7-10/h3-8,11,19,21H,9H2,1-2H3/p-1/b12-8-/t11-/m0/s1
InChIKeyDVSATDLXHFYBIH-LCFDYFRESA-M
MW361.30 g/mol
LogP0.59
Rot. Bonds7

About (Z,3S)-3-[benzoyl-(2,2,2-trifluoroethylamino)amino]-1,4-dimethoxy-4-oxobut-1-en-1-olate

(Z,3S)-3-[benzoyl-(2,2,2-trifluoroethylamino)amino]-1,4-dimethoxy-4-oxobut-1-en-1-olate (PubChem CID 134853676) has the molecular formula C15H16F3N2O5- and a molecular weight of 361.30 g/mol. Its IUPAC name is (Z,3S)-3-[benzoyl-(2,2,2-trifluoroethylamino)amino]-1,4-dimethoxy-4-oxobut-1-en-1-olate.

Molecular Properties

Compound Name(Z,3S)-3-[benzoyl-(2,2,2-trifluoroethylamino)amino]-1,4-dimethoxy-4-oxobut-1-en-1-olate
PubChem CID134853676
Molecular FormulaC15H16F3N2O5-
Molecular Weight361.30 g/mol
Exact Mass361.10
IUPAC Name(Z,3S)-3-[benzoyl-(2,2,2-trifluoroethylamino)amino]-1,4-dimethoxy-4-oxobut-1-en-1-olate
SMILESCOC(=O)[C@H](/C=C(/[O-])OC)N(NCC(F)(F)F)C(=O)c1ccccc1
InChIInChI=1S/C15H17F3N2O5/c1-24-12(21)8-11(14(23)25-2)20(19-9-15(16,17)18)13(22)10-6-4-3-5-7-10/h3-8,11,19,21H,9H2,1-2H3/p-1/b12-8-/t11-/m0/s1
InChIKeyDVSATDLXHFYBIH-LCFDYFRESA-M
XLogP0.59
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

l-Alanine, N-(4-fluorobenzoyl)-, methyl ester
CID 531396
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
CID 25581096
l-Alanine, N-(2-fluorobenzoyl)-, methyl ester
CID 531412
methyl (2S)-2-[(4-fluorobenzoyl)amino]propanoate
CID 746447
methyl (2-fluorobenzoyl)-L-alaninate
CID 22212236
methyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 22212275
methyl (3,5-difluorobenzoyl)-L-alaninate
CID 47337377
methyl (3,4-difluorobenzoyl)-L-alaninate
CID 47337485
methyl (4-(trifluoromethyl)benzoyl)-L-alaninate
CID 73936779
methyl (3-fluoro-4-(trifluoromethyl)benzoyl)-L-alaninate
CID 171341672
Ethyl 2-benzamido-3,3,3-trifluoropropanoate
CID 3740884
l-Valine, N-(4-fluorobenzoyl)-, methyl ester
CID 531398

Frequently Asked Questions

What is the IUPAC name of (Z,3S)-3-[benzoyl-(2,2,2-trifluoroethylamino)amino]-1,4-dimethoxy-4-oxobut-1-en-1-olate?
The IUPAC name of (Z,3S)-3-[benzoyl-(2,2,2-trifluoroethylamino)amino]-1,4-dimethoxy-4-oxobut-1-en-1-olate (CID 134853676) is (Z,3S)-3-[benzoyl-(2,2,2-trifluoroethylamino)amino]-1,4-dimethoxy-4-oxobut-1-en-1-olate.
What is the SMILES notation for (Z,3S)-3-[benzoyl-(2,2,2-trifluoroethylamino)amino]-1,4-dimethoxy-4-oxobut-1-en-1-olate?
The canonical SMILES for (Z,3S)-3-[benzoyl-(2,2,2-trifluoroethylamino)amino]-1,4-dimethoxy-4-oxobut-1-en-1-olate is COC(=O)[C@H](/C=C(/[O-])OC)N(NCC(F)(F)F)C(=O)c1ccccc1.
What is the InChIKey of (Z,3S)-3-[benzoyl-(2,2,2-trifluoroethylamino)amino]-1,4-dimethoxy-4-oxobut-1-en-1-olate?
The InChIKey is DVSATDLXHFYBIH-LCFDYFRESA-M. The full InChI is InChI=1S/C15H17F3N2O5/c1-24-12(21)8-11(14(23)25-2)20(19-9-15(16,17)18)13(22)10-6-4-3-5-7-10/h3-8,11,19,21H,9H2,1-2H3/p-1/b12-8-/t11-/m0/s1.
What are the key properties of (Z,3S)-3-[benzoyl-(2,2,2-trifluoroethylamino)amino]-1,4-dimethoxy-4-oxobut-1-en-1-olate?
(Z,3S)-3-[benzoyl-(2,2,2-trifluoroethylamino)amino]-1,4-dimethoxy-4-oxobut-1-en-1-olate has a molecular weight of 361.30 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-3-[benzoyl-(2,2,2-trifluoroethylamino)amino]-1,4-dimethoxy-4-oxobut-1-en-1-olate is sourced from PubChem (CID 134853676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).