ethyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate

C11H16F3NO3 — CID 71729094

IUPACethyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate
SMILESCCC[C@H](/C=C/C(=O)OCC)NC(=O)C(F)(F)F
InChIInChI=1S/C11H16F3NO3/c1-3-5-8(6-7-9(16)18-4-2)15-10(17)11(12,13)14/h6-8H,3-5H2,1-2H3,(H,15,17)/b7-6+/t8-/m1/s1
InChIKeyMDGIKLUPNMEQOM-HYDMIIDASA-N
MW267.25 g/mol
LogP1.95
Rot. Bonds6

About ethyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate

ethyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate (PubChem CID 71729094) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is ethyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate
PubChem CID71729094
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Nameethyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate
SMILESCCC[C@H](/C=C/C(=O)OCC)NC(=O)C(F)(F)F
InChIInChI=1S/C11H16F3NO3/c1-3-5-8(6-7-9(16)18-4-2)15-10(17)11(12,13)14/h6-8H,3-5H2,1-2H3,(H,15,17)/b7-6+/t8-/m1/s1
InChIKeyMDGIKLUPNMEQOM-HYDMIIDASA-N
XLogP1.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate
CID 71729102
ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]non-2-en-8-ynoate
CID 71729104
ethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 14778327
ethyl (E)-5-phenyl-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate
CID 5375170
ethyl (E)-4-(pentafluoro-λ6-sulfanyl)hept-2-enoate
CID 25263683
ethyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 58448718
ethyl (2S)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 13313510
methyl (E,4R)-4-(2-oxobutanoylamino)hept-2-enoate
CID 59869350
ethyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 100980510
ethyl (E,4R,5S)-5-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
CID 134934411
ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 23239879
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate?
The IUPAC name of ethyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate (CID 71729094) is ethyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate is CCC[C@H](/C=C/C(=O)OCC)NC(=O)C(F)(F)F.
What is the InChIKey of ethyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate?
The InChIKey is MDGIKLUPNMEQOM-HYDMIIDASA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-3-5-8(6-7-9(16)18-4-2)15-10(17)11(12,13)14/h6-8H,3-5H2,1-2H3,(H,15,17)/b7-6+/t8-/m1/s1.
What are the key properties of ethyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate?
ethyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate has a molecular weight of 267.25 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate is sourced from PubChem (CID 71729094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).