ethyl 2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]benzoate

C16H19NO5 — CID 8760106

IUPACethyl 2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)C=C(C)C
InChIInChI=1S/C16H19NO5/c1-4-21-16(20)12-7-5-6-8-13(12)17-14(18)10-22-15(19)9-11(2)3/h5-9H,4,10H2,1-3H3,(H,17,18)
InChIKeyGWVAVWATYOAUTM-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.31
Rot. Bonds6

About ethyl 2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]benzoate

ethyl 2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]benzoate (PubChem CID 8760106) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is ethyl 2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]benzoate
PubChem CID8760106
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Nameethyl 2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)C=C(C)C
InChIInChI=1S/C16H19NO5/c1-4-21-16(20)12-7-5-6-8-13(12)17-14(18)10-22-15(19)9-11(2)3/h5-9H,4,10H2,1-3H3,(H,17,18)
InChIKeyGWVAVWATYOAUTM-UHFFFAOYSA-N
XLogP2.31
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzoate
CID 2348289
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[[2-(4-methylbenzoyl)oxyacetyl]amino]benzoate
CID 2506632
2-[2-(2-ethoxycarbonylanilino)-2-oxoethoxy]acetic acid
CID 60662085
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methylbut-2-enoate
CID 2567186
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2423105
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 3395817
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 2706272
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 2425038
ethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
CID 71823187
ethyl 2-[[2-(2-ethylphenoxy)acetyl]amino]benzoate
CID 724647
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620033

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]benzoate (CID 8760106) is ethyl 2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)COC(=O)C=C(C)C.
What is the InChIKey of ethyl 2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]benzoate?
The InChIKey is GWVAVWATYOAUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-4-21-16(20)12-7-5-6-8-13(12)17-14(18)10-22-15(19)9-11(2)3/h5-9H,4,10H2,1-3H3,(H,17,18).
What are the key properties of ethyl 2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]benzoate?
ethyl 2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]benzoate has a molecular weight of 305.33 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]benzoate is sourced from PubChem (CID 8760106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).