ethyl 3-methyl-2-[[(Z)-4,4,4-trifluoro-1-methoxy-1-oxobut-2-en-2-yl]amino]butanoate

C12H18F3NO4 — CID 139712131

IUPACethyl 3-methyl-2-[[(Z)-4,4,4-trifluoro-1-methoxy-1-oxobut-2-en-2-yl]amino]butanoate
SMILESCCOC(=O)C(N/C(=C\C(F)(F)F)C(=O)OC)C(C)C
InChIInChI=1S/C12H18F3NO4/c1-5-20-11(18)9(7(2)3)16-8(10(17)19-4)6-12(13,14)15/h6-7,9,16H,5H2,1-4H3/b8-6-
InChIKeyQEONYSPYBWJZFZ-VURMDHGXSA-N
MW297.27 g/mol
LogP1.78
Rot. Bonds6

About ethyl 3-methyl-2-[[(Z)-4,4,4-trifluoro-1-methoxy-1-oxobut-2-en-2-yl]amino]butanoate

ethyl 3-methyl-2-[[(Z)-4,4,4-trifluoro-1-methoxy-1-oxobut-2-en-2-yl]amino]butanoate (PubChem CID 139712131) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is ethyl 3-methyl-2-[[(Z)-4,4,4-trifluoro-1-methoxy-1-oxobut-2-en-2-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[[(Z)-4,4,4-trifluoro-1-methoxy-1-oxobut-2-en-2-yl]amino]butanoate
PubChem CID139712131
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Nameethyl 3-methyl-2-[[(Z)-4,4,4-trifluoro-1-methoxy-1-oxobut-2-en-2-yl]amino]butanoate
SMILESCCOC(=O)C(N/C(=C\C(F)(F)F)C(=O)OC)C(C)C
InChIInChI=1S/C12H18F3NO4/c1-5-20-11(18)9(7(2)3)16-8(10(17)19-4)6-12(13,14)15/h6-7,9,16H,5H2,1-4H3/b8-6-
InChIKeyQEONYSPYBWJZFZ-VURMDHGXSA-N
XLogP1.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-methyl-2-[[(Z)-4,4,4-trifluoro-1-methoxy-1-oxobut-2-en-2-yl]amino]butanoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 3-methyl-2-(prop-2-enylcarbamoylamino)butanoate
CID 74225357
ethyl 2-[2-(ethoxycarbonylamino)propanoylamino]-3-methylbutanoate
CID 91709592
ethyl (2R)-2-[[(3S)-3-hydroxybutanoyl]amino]-3-methylbutanoate
CID 170194218
ethyl (2S)-3-methyl-2-[(2-nitroacetyl)amino]butanoate
CID 15838992
ethyl (2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate
CID 175974322
ethyl (2R)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butanoate
CID 11371864
ethyl (2S)-2-[[(2S,6S)-2,6-diamino-7-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-2,6-dimethyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoate
CID 102515609
ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate
CID 10821704
ethyl 2-chloro-4,4,4-trifluorobut-2-enoate
CID 162716164
ethyl 2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]acetate
CID 106346911
ethyl (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 131735216
ethyl 2-methylpropanoate;methyl 2-methylpropanoate;2-methylpropanoic acid
CID 157438192

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[[(Z)-4,4,4-trifluoro-1-methoxy-1-oxobut-2-en-2-yl]amino]butanoate?
The IUPAC name of ethyl 3-methyl-2-[[(Z)-4,4,4-trifluoro-1-methoxy-1-oxobut-2-en-2-yl]amino]butanoate (CID 139712131) is ethyl 3-methyl-2-[[(Z)-4,4,4-trifluoro-1-methoxy-1-oxobut-2-en-2-yl]amino]butanoate.
What is the SMILES notation for ethyl 3-methyl-2-[[(Z)-4,4,4-trifluoro-1-methoxy-1-oxobut-2-en-2-yl]amino]butanoate?
The canonical SMILES for ethyl 3-methyl-2-[[(Z)-4,4,4-trifluoro-1-methoxy-1-oxobut-2-en-2-yl]amino]butanoate is CCOC(=O)C(N/C(=C\C(F)(F)F)C(=O)OC)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[[(Z)-4,4,4-trifluoro-1-methoxy-1-oxobut-2-en-2-yl]amino]butanoate?
The InChIKey is QEONYSPYBWJZFZ-VURMDHGXSA-N. The full InChI is InChI=1S/C12H18F3NO4/c1-5-20-11(18)9(7(2)3)16-8(10(17)19-4)6-12(13,14)15/h6-7,9,16H,5H2,1-4H3/b8-6-.
What are the key properties of ethyl 3-methyl-2-[[(Z)-4,4,4-trifluoro-1-methoxy-1-oxobut-2-en-2-yl]amino]butanoate?
ethyl 3-methyl-2-[[(Z)-4,4,4-trifluoro-1-methoxy-1-oxobut-2-en-2-yl]amino]butanoate has a molecular weight of 297.27 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[[(Z)-4,4,4-trifluoro-1-methoxy-1-oxobut-2-en-2-yl]amino]butanoate is sourced from PubChem (CID 139712131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).