[(E)-1-(tert-butylamino)-3-methyl-1-oxo-4-phenylbut-3-en-2-yl] acetate

C17H23NO3 — CID 135002885

IUPAC[(E)-1-(tert-butylamino)-3-methyl-1-oxo-4-phenylbut-3-en-2-yl] acetate
SMILESCC(=O)OC(C(=O)NC(C)(C)C)/C(C)=C/c1ccccc1
InChIInChI=1S/C17H23NO3/c1-12(11-14-9-7-6-8-10-14)15(21-13(2)19)16(20)18-17(3,4)5/h6-11,15H,1-5H3,(H,18,20)/b12-11+
InChIKeyXSMCNLPKGXWRPA-VAWYXSNFSA-N
MW289.38 g/mol
LogP2.94
Rot. Bonds4

About [(E)-1-(tert-butylamino)-3-methyl-1-oxo-4-phenylbut-3-en-2-yl] acetate

[(E)-1-(tert-butylamino)-3-methyl-1-oxo-4-phenylbut-3-en-2-yl] acetate (PubChem CID 135002885) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is [(E)-1-(tert-butylamino)-3-methyl-1-oxo-4-phenylbut-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-1-(tert-butylamino)-3-methyl-1-oxo-4-phenylbut-3-en-2-yl] acetate
PubChem CID135002885
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name[(E)-1-(tert-butylamino)-3-methyl-1-oxo-4-phenylbut-3-en-2-yl] acetate
SMILESCC(=O)OC(C(=O)NC(C)(C)C)/C(C)=C/c1ccccc1
InChIInChI=1S/C17H23NO3/c1-12(11-14-9-7-6-8-10-14)15(21-13(2)19)16(20)18-17(3,4)5/h6-11,15H,1-5H3,(H,18,20)/b12-11+
InChIKeyXSMCNLPKGXWRPA-VAWYXSNFSA-N
XLogP2.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-Dimethyl-5-(2-phenylethenyl)-4-oxazolidinone
CID 68936
[2-(tert-butylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2417155
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 25162572
N-tert-butyl-2-[(E)-2-phenylethenyl]oxirane-2-carboxamide
CID 56663073
[1-(Tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-phenylhexanoate
CID 171342570
[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-phenylprop-2-enoate
CID 171342766
[1-(Tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-phenylacetate
CID 171352409
3-[[(E,2R)-2-acetyloxy-4-phenylbut-3-enoyl]amino]propanoic acid
CID 56833478
3-[[(2R)-2-acetyloxy-4-phenylbut-3-enoyl]amino]propanoic acid
CID 162958470
Methastyridon
CID 6083100
(E)-N-tert-butyl-2-hydroxy-3-methyl-4-phenylbut-3-enamide
CID 101254347
N-tert-butyl-5-oxo-3-phenyl-2H-furan-2-carboxamide
CID 9795139

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(tert-butylamino)-3-methyl-1-oxo-4-phenylbut-3-en-2-yl] acetate?
The IUPAC name of [(E)-1-(tert-butylamino)-3-methyl-1-oxo-4-phenylbut-3-en-2-yl] acetate (CID 135002885) is [(E)-1-(tert-butylamino)-3-methyl-1-oxo-4-phenylbut-3-en-2-yl] acetate.
What is the SMILES notation for [(E)-1-(tert-butylamino)-3-methyl-1-oxo-4-phenylbut-3-en-2-yl] acetate?
The canonical SMILES for [(E)-1-(tert-butylamino)-3-methyl-1-oxo-4-phenylbut-3-en-2-yl] acetate is CC(=O)OC(C(=O)NC(C)(C)C)/C(C)=C/c1ccccc1.
What is the InChIKey of [(E)-1-(tert-butylamino)-3-methyl-1-oxo-4-phenylbut-3-en-2-yl] acetate?
The InChIKey is XSMCNLPKGXWRPA-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12(11-14-9-7-6-8-10-14)15(21-13(2)19)16(20)18-17(3,4)5/h6-11,15H,1-5H3,(H,18,20)/b12-11+.
What are the key properties of [(E)-1-(tert-butylamino)-3-methyl-1-oxo-4-phenylbut-3-en-2-yl] acetate?
[(E)-1-(tert-butylamino)-3-methyl-1-oxo-4-phenylbut-3-en-2-yl] acetate has a molecular weight of 289.38 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(tert-butylamino)-3-methyl-1-oxo-4-phenylbut-3-en-2-yl] acetate is sourced from PubChem (CID 135002885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).