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

C17H22N2O5 — CID 2489695

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C17H22N2O5/c1-17(2,3)19-16(22)18-14(20)11-24-15(21)10-7-12-5-8-13(23-4)9-6-12/h5-10H,11H2,1-4H3,(H2,18,19,20,22)/b10-7+
InChIKeyLQJXNBVAJVYVSI-JXMROGBWSA-N
MW334.37 g/mol
LogP1.88
Rot. Bonds5

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

[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 2489695) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID2489695
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C17H22N2O5/c1-17(2,3)19-16(22)18-14(20)11-24-15(21)10-7-12-5-8-13(23-4)9-6-12/h5-10H,11H2,1-4H3,(H2,18,19,20,22)/b10-7+
InChIKeyLQJXNBVAJVYVSI-JXMROGBWSA-N
XLogP1.88
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2475788
N-tert-butyl-2-(4-ethylphenoxy)acetamide
CID 807221
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2098388
[2-(Tert-butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2128451
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2401093
[2-(Tert-butylcarbamoylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2416106
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2509990
N-(tert-butylcarbamoyl)-2-(2-cyanophenoxy)acetamide
CID 2565283
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2570615
[2-(Cyclopentylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840574
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 6212154
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2099028

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 2489695) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is LQJXNBVAJVYVSI-JXMROGBWSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-17(2,3)19-16(22)18-14(20)11-24-15(21)10-7-12-5-8-13(23-4)9-6-12/h5-10H,11H2,1-4H3,(H2,18,19,20,22)/b10-7+.
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 334.37 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2489695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).