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

C16H21NO3 — CID 135043656

IUPAC[(E)-1-(tert-butylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate
SMILESCC(=O)OC(/C=C/c1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C16H21NO3/c1-12(18)20-14(15(19)17-16(2,3)4)11-10-13-8-6-5-7-9-13/h5-11,14H,1-4H3,(H,17,19)/b11-10+
InChIKeyBQLCEAHPXNSYDC-ZHACJKMWSA-N
MW275.35 g/mol
LogP2.55
Rot. Bonds4

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

[(E)-1-(tert-butylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate (PubChem CID 135043656) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [(E)-1-(tert-butylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-1-(tert-butylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate
PubChem CID135043656
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[(E)-1-(tert-butylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate
SMILESCC(=O)OC(/C=C/c1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C16H21NO3/c1-12(18)20-14(15(19)17-16(2,3)4)11-10-13-8-6-5-7-9-13/h5-11,14H,1-4H3,(H,17,19)/b11-10+
InChIKeyBQLCEAHPXNSYDC-ZHACJKMWSA-N
XLogP2.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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
(E)-N-tert-butyl-2-hydroxy-4-phenylbut-3-enamide
CID 11276349
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
N-tert-butyl-4-(4-fluorophenyl)-6-oxopyran-2-carboxamide
CID 60090389
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7872520

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(tert-butylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate?
The IUPAC name of [(E)-1-(tert-butylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate (CID 135043656) is [(E)-1-(tert-butylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate.
What is the SMILES notation for [(E)-1-(tert-butylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate?
The canonical SMILES for [(E)-1-(tert-butylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate is CC(=O)OC(/C=C/c1ccccc1)C(=O)NC(C)(C)C.
What is the InChIKey of [(E)-1-(tert-butylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate?
The InChIKey is BQLCEAHPXNSYDC-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(18)20-14(15(19)17-16(2,3)4)11-10-13-8-6-5-7-9-13/h5-11,14H,1-4H3,(H,17,19)/b11-10+.
What are the key properties of [(E)-1-(tert-butylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate?
[(E)-1-(tert-butylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate has a molecular weight of 275.35 g/mol, XLogP of 2.55, 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)-1-oxo-4-phenylbut-3-en-2-yl] acetate is sourced from PubChem (CID 135043656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).