[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

C19H23N3O6 — CID 2470172

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)(C)C)ccc1OCC#N
InChIInChI=1S/C19H23N3O6/c1-19(2,3)22-18(25)21-16(23)12-28-17(24)8-6-13-5-7-14(27-10-9-20)15(11-13)26-4/h5-8,11H,10,12H2,1-4H3,(H2,21,22,23,25)/b8-6+
InChIKeyFMIYMZFCLWUYDN-SOFGYWHQSA-N
MW389.41 g/mol
LogP1.78
Rot. Bonds7

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 2470172) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID2470172
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)(C)C)ccc1OCC#N
InChIInChI=1S/C19H23N3O6/c1-19(2,3)22-18(25)21-16(23)12-28-17(24)8-6-13-5-7-14(27-10-9-20)15(11-13)26-4/h5-8,11H,10,12H2,1-4H3,(H2,21,22,23,25)/b8-6+
InChIKeyFMIYMZFCLWUYDN-SOFGYWHQSA-N
XLogP1.78
TPSA126.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate with MolForge

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3634458
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3617927
[2-(tert-butylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4253558
[2-(dimethylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3329655
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186637
[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186767
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3995694
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-methylbutan-2-yl)prop-2-enamide
CID 2668646
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186665
[2-(3,3-diphenylpropylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42969974
(4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18280499
[2-(tert-butylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7790922

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (CID 2470172) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)(C)C)ccc1OCC#N.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is FMIYMZFCLWUYDN-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H23N3O6/c1-19(2,3)22-18(25)21-16(23)12-28-17(24)8-6-13-5-7-14(27-10-9-20)15(11-13)26-4/h5-8,11H,10,12H2,1-4H3,(H2,21,22,23,25)/b8-6+.
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 389.41 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 2470172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).