ethyl 4-[[2-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]oxyacetyl]amino]butanoate

C18H20N2O6 — CID 30128848

IUPACethyl 4-[[2-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]oxyacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C18H20N2O6/c1-2-24-17(22)8-5-11-19-15(21)12-25-18(23)10-9-16-20-13-6-3-4-7-14(13)26-16/h3-4,6-7,9-10H,2,5,8,11-12H2,1H3,(H,19,21)/b10-9+
InChIKeyQOYXSJLIVJOAIR-MDZDMXLPSA-N
MW360.37 g/mol
LogP1.84
Rot. Bonds9

About ethyl 4-[[2-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]oxyacetyl]amino]butanoate

ethyl 4-[[2-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]oxyacetyl]amino]butanoate (PubChem CID 30128848) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is ethyl 4-[[2-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]oxyacetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]oxyacetyl]amino]butanoate
PubChem CID30128848
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Nameethyl 4-[[2-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]oxyacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C18H20N2O6/c1-2-24-17(22)8-5-11-19-15(21)12-25-18(23)10-9-16-20-13-6-3-4-7-14(13)26-16/h3-4,6-7,9-10H,2,5,8,11-12H2,1H3,(H,19,21)/b10-9+
InChIKeyQOYXSJLIVJOAIR-MDZDMXLPSA-N
XLogP1.84
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]oxyacetyl]amino]butanoate 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

ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017
ethyl 4-[[2-[3-(2-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]butanoate
CID 3928760
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 43029355
ethyl 4-[[2-[(E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]oxyacetyl]amino]butanoate
CID 30551472
[2-(3-iodoanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 30128675
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 16617376
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 16619884
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 18275026
[2-(3-fluorophenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 8677291
ethyl 4-[3-(3-methylphenyl)propanoylamino]butanoate
CID 60700311
2-O-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504972
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 8696965

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]oxyacetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]oxyacetyl]amino]butanoate (CID 30128848) is ethyl 4-[[2-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]oxyacetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]oxyacetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]oxyacetyl]amino]butanoate is CCOC(=O)CCCNC(=O)COC(=O)/C=C/c1nc2ccccc2o1.
What is the InChIKey of ethyl 4-[[2-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]oxyacetyl]amino]butanoate?
The InChIKey is QOYXSJLIVJOAIR-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-2-24-17(22)8-5-11-19-15(21)12-25-18(23)10-9-16-20-13-6-3-4-7-14(13)26-16/h3-4,6-7,9-10H,2,5,8,11-12H2,1H3,(H,19,21)/b10-9+.
What are the key properties of ethyl 4-[[2-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]oxyacetyl]amino]butanoate?
ethyl 4-[[2-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]oxyacetyl]amino]butanoate has a molecular weight of 360.37 g/mol, XLogP of 1.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]oxyacetyl]amino]butanoate is sourced from PubChem (CID 30128848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).