dimethyl 2-(2,2-dimethylpropanoylamino)-3-(trifluoromethyl)but-2-enedioate

C12H16F3NO5 — CID 72961643

IUPACdimethyl 2-(2,2-dimethylpropanoylamino)-3-(trifluoromethyl)but-2-enedioate
SMILESCOC(=O)C(NC(=O)C(C)(C)C)=C(C(=O)OC)C(F)(F)F
InChIInChI=1S/C12H16F3NO5/c1-11(2,3)10(19)16-7(9(18)21-5)6(8(17)20-4)12(13,14)15/h1-5H3,(H,16,19)
InChIKeyMISZAESMGZZHCY-UHFFFAOYSA-N
MW311.26 g/mol
LogP1.31
Rot. Bonds3

About dimethyl 2-(2,2-dimethylpropanoylamino)-3-(trifluoromethyl)but-2-enedioate

dimethyl 2-(2,2-dimethylpropanoylamino)-3-(trifluoromethyl)but-2-enedioate (PubChem CID 72961643) has the molecular formula C12H16F3NO5 and a molecular weight of 311.26 g/mol. Its IUPAC name is dimethyl 2-(2,2-dimethylpropanoylamino)-3-(trifluoromethyl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-(2,2-dimethylpropanoylamino)-3-(trifluoromethyl)but-2-enedioate
PubChem CID72961643
Molecular FormulaC12H16F3NO5
Molecular Weight311.26 g/mol
Exact Mass311.10
IUPAC Namedimethyl 2-(2,2-dimethylpropanoylamino)-3-(trifluoromethyl)but-2-enedioate
SMILESCOC(=O)C(NC(=O)C(C)(C)C)=C(C(=O)OC)C(F)(F)F
InChIInChI=1S/C12H16F3NO5/c1-11(2,3)10(19)16-7(9(18)21-5)6(8(17)20-4)12(13,14)15/h1-5H3,(H,16,19)
InChIKeyMISZAESMGZZHCY-UHFFFAOYSA-N
XLogP1.31
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate
CID 90771270
methyl (Z)-3-(ethylamino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate
CID 134921007
N-(chlorocarbamoyl)-2,2-dimethylpropanamide
CID 130011017
methyl (Z)-4,4,4-trifluoro-2-formamido-3-methylbut-2-enoate
CID 46217578
[1-(2,2-dimethylpropanoylamino)-3-methyl-1-oxobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 134463173
methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 2759830
dimethyl oxalate
CID 11120
methyl (E)-4,4-dichloro-2,3,4-trifluorobut-2-enoate
CID 15051033
2,2-dimethyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]propanamide
CID 108537712
5,5-dimethyl-4-methylidene-2-(trifluoromethyl)hex-1-ene
CID 137451352
methyl carbonochloridate;bis(2,2,2-trifluoroacetic acid)
CID 172751542
N-(tert-butylcarbamoyl)-2,2-dimethylpropanamide
CID 58200215

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2,2-dimethylpropanoylamino)-3-(trifluoromethyl)but-2-enedioate?
The IUPAC name of dimethyl 2-(2,2-dimethylpropanoylamino)-3-(trifluoromethyl)but-2-enedioate (CID 72961643) is dimethyl 2-(2,2-dimethylpropanoylamino)-3-(trifluoromethyl)but-2-enedioate.
What is the SMILES notation for dimethyl 2-(2,2-dimethylpropanoylamino)-3-(trifluoromethyl)but-2-enedioate?
The canonical SMILES for dimethyl 2-(2,2-dimethylpropanoylamino)-3-(trifluoromethyl)but-2-enedioate is COC(=O)C(NC(=O)C(C)(C)C)=C(C(=O)OC)C(F)(F)F.
What is the InChIKey of dimethyl 2-(2,2-dimethylpropanoylamino)-3-(trifluoromethyl)but-2-enedioate?
The InChIKey is MISZAESMGZZHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO5/c1-11(2,3)10(19)16-7(9(18)21-5)6(8(17)20-4)12(13,14)15/h1-5H3,(H,16,19).
What are the key properties of dimethyl 2-(2,2-dimethylpropanoylamino)-3-(trifluoromethyl)but-2-enedioate?
dimethyl 2-(2,2-dimethylpropanoylamino)-3-(trifluoromethyl)but-2-enedioate has a molecular weight of 311.26 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2,2-dimethylpropanoylamino)-3-(trifluoromethyl)but-2-enedioate is sourced from PubChem (CID 72961643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).