[2-(ethoxycarbonylamino)-2-oxoethyl] 4-formylbenzoate

C13H13NO6 — CID 2504377

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] 4-formylbenzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C13H13NO6/c1-2-19-13(18)14-11(16)8-20-12(17)10-5-3-9(7-15)4-6-10/h3-7H,2,8H2,1H3,(H,14,16,18)
InChIKeyCOIXWSJGTGHYNM-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.93
Rot. Bonds5

About [2-(ethoxycarbonylamino)-2-oxoethyl] 4-formylbenzoate

[2-(ethoxycarbonylamino)-2-oxoethyl] 4-formylbenzoate (PubChem CID 2504377) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] 4-formylbenzoate
PubChem CID2504377
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] 4-formylbenzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C13H13NO6/c1-2-19-13(18)14-11(16)8-20-12(17)10-5-3-9(7-15)4-6-10/h3-7H,2,8H2,1H3,(H,14,16,18)
InChIKeyCOIXWSJGTGHYNM-UHFFFAOYSA-N
XLogP0.93
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] benzoate
CID 2516974
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507633
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7505912
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate
CID 2501944
[2-[2-[[2-(4-formylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-formylbenzoate
CID 18229054
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate
CID 2504422
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535658
ethyl 4-(N-(4-ethoxycarbonylphenyl)-4-formylanilino)benzoate
CID 146802367
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 4-formylbenzoate
CID 9019738
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2629648
methyl 4-[2-(ethoxycarbonylamino)-2-oxoethoxy]benzoate
CID 7965360
methyl 4-[[[2-(4-formylbenzoyl)oxyacetyl]amino]methyl]benzoate
CID 7669974

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-formylbenzoate (CID 2504377) is [2-(ethoxycarbonylamino)-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-formylbenzoate is CCOC(=O)NC(=O)COC(=O)c1ccc(C=O)cc1.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-formylbenzoate?
The InChIKey is COIXWSJGTGHYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6/c1-2-19-13(18)14-11(16)8-20-12(17)10-5-3-9(7-15)4-6-10/h3-7H,2,8H2,1H3,(H,14,16,18).
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-formylbenzoate?
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-formylbenzoate has a molecular weight of 279.25 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-formylbenzoate is sourced from PubChem (CID 2504377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).