[(E)-1-(tert-butylamino)-4-(4-methylphenyl)-1-oxobut-3-en-2-yl] acetate

C17H23NO3 — CID 135003514

IUPAC[(E)-1-(tert-butylamino)-4-(4-methylphenyl)-1-oxobut-3-en-2-yl] acetate
SMILESCC(=O)OC(/C=C/c1ccc(C)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H23NO3/c1-12-6-8-14(9-7-12)10-11-15(21-13(2)19)16(20)18-17(3,4)5/h6-11,15H,1-5H3,(H,18,20)/b11-10+
InChIKeyBBERRIFGOLMTLX-ZHACJKMWSA-N
MW289.38 g/mol
LogP2.85
Rot. Bonds4

About [(E)-1-(tert-butylamino)-4-(4-methylphenyl)-1-oxobut-3-en-2-yl] acetate

[(E)-1-(tert-butylamino)-4-(4-methylphenyl)-1-oxobut-3-en-2-yl] acetate (PubChem CID 135003514) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is [(E)-1-(tert-butylamino)-4-(4-methylphenyl)-1-oxobut-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-1-(tert-butylamino)-4-(4-methylphenyl)-1-oxobut-3-en-2-yl] acetate
PubChem CID135003514
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name[(E)-1-(tert-butylamino)-4-(4-methylphenyl)-1-oxobut-3-en-2-yl] acetate
SMILESCC(=O)OC(/C=C/c1ccc(C)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H23NO3/c1-12-6-8-14(9-7-12)10-11-15(21-13(2)19)16(20)18-17(3,4)5/h6-11,15H,1-5H3,(H,18,20)/b11-10+
InChIKeyBBERRIFGOLMTLX-ZHACJKMWSA-N
XLogP2.85
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 ≤ 52.85
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
N-tert-butyl-2-[(E)-2-phenylethenyl]oxirane-2-carboxamide
CID 56663073
[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-phenylprop-2-enoate
CID 171342766
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
[2-(2-methylpropanoylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2483591
(1-amino-1-oxopropan-2-yl) (E)-3-phenylprop-2-enoate
CID 16298537
(E)-N-tert-butyl-4-phenyl-2-propan-2-yloxybut-3-enamide
CID 42643082
[(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate
CID 122381773
[(E,2R)-1-amino-1-oxo-4-phenylbut-3-en-2-yl] acetate
CID 127256880

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(tert-butylamino)-4-(4-methylphenyl)-1-oxobut-3-en-2-yl] acetate?
The IUPAC name of [(E)-1-(tert-butylamino)-4-(4-methylphenyl)-1-oxobut-3-en-2-yl] acetate (CID 135003514) is [(E)-1-(tert-butylamino)-4-(4-methylphenyl)-1-oxobut-3-en-2-yl] acetate.
What is the SMILES notation for [(E)-1-(tert-butylamino)-4-(4-methylphenyl)-1-oxobut-3-en-2-yl] acetate?
The canonical SMILES for [(E)-1-(tert-butylamino)-4-(4-methylphenyl)-1-oxobut-3-en-2-yl] acetate is CC(=O)OC(/C=C/c1ccc(C)cc1)C(=O)NC(C)(C)C.
What is the InChIKey of [(E)-1-(tert-butylamino)-4-(4-methylphenyl)-1-oxobut-3-en-2-yl] acetate?
The InChIKey is BBERRIFGOLMTLX-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-6-8-14(9-7-12)10-11-15(21-13(2)19)16(20)18-17(3,4)5/h6-11,15H,1-5H3,(H,18,20)/b11-10+.
What are the key properties of [(E)-1-(tert-butylamino)-4-(4-methylphenyl)-1-oxobut-3-en-2-yl] acetate?
[(E)-1-(tert-butylamino)-4-(4-methylphenyl)-1-oxobut-3-en-2-yl] acetate has a molecular weight of 289.38 g/mol, XLogP of 2.85, 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)-4-(4-methylphenyl)-1-oxobut-3-en-2-yl] acetate is sourced from PubChem (CID 135003514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).