tert-butyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate

C13H20F3NO3 — CID 71729102

IUPACtert-butyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate
SMILESCCC[C@@H](/C=C/C(=O)OC(C)(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-5-6-9(17-11(19)13(14,15)16)7-8-10(18)20-12(2,3)4/h7-9H,5-6H2,1-4H3,(H,17,19)/b8-7+/t9-/m0/s1
InChIKeyWFYOMTCQMRIQLB-FLOXNTQESA-N
MW295.30 g/mol
LogP2.73
Rot. Bonds5

About tert-butyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate

tert-butyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate (PubChem CID 71729102) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is tert-butyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate.

Molecular Properties

Compound Nametert-butyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate
PubChem CID71729102
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Nametert-butyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate
SMILESCCC[C@@H](/C=C/C(=O)OC(C)(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-5-6-9(17-11(19)13(14,15)16)7-8-10(18)20-12(2,3)4/h7-9H,5-6H2,1-4H3,(H,17,19)/b8-7+/t9-/m0/s1
InChIKeyWFYOMTCQMRIQLB-FLOXNTQESA-N
XLogP2.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.73
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

ethyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate
CID 71729094
ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]non-2-en-8-ynoate
CID 71729104
methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 123473342
tert-butyl N-[(2S)-1-oxopentan-2-yl]carbamate
CID 10262225
methyl (E,4R)-4-(2-oxobutanoylamino)hept-2-enoate
CID 59869350
methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-methylsulfonylhex-2-enoate
CID 10567784
2,2,2-trifluoro-N-[(E,2R)-1-hydroxypent-3-en-2-yl]acetamide
CID 124702545
ethyl (E,4R,5S)-5-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
CID 134934411
1-O-tert-butyl 5-O-(2-methylprop-2-enyl) (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 25179596
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 166999411
ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 23239879
tert-butyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hex-2-enoate
CID 10574846

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate?
The IUPAC name of tert-butyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate (CID 71729102) is tert-butyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate.
What is the SMILES notation for tert-butyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate?
The canonical SMILES for tert-butyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate is CCC[C@@H](/C=C/C(=O)OC(C)(C)C)NC(=O)C(F)(F)F.
What is the InChIKey of tert-butyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate?
The InChIKey is WFYOMTCQMRIQLB-FLOXNTQESA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-5-6-9(17-11(19)13(14,15)16)7-8-10(18)20-12(2,3)4/h7-9H,5-6H2,1-4H3,(H,17,19)/b8-7+/t9-/m0/s1.
What are the key properties of tert-butyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate?
tert-butyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate has a molecular weight of 295.30 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate is sourced from PubChem (CID 71729102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).