diethyl 5-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzene-1,3-dicarboxylate

C17H19NO6 — CID 8886180

IUPACdiethyl 5-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzene-1,3-dicarboxylate
SMILESC#CCNC(=O)COc1cc(C(=O)OCC)cc(C(=O)OCC)c1
InChIInChI=1S/C17H19NO6/c1-4-7-18-15(19)11-24-14-9-12(16(20)22-5-2)8-13(10-14)17(21)23-6-3/h1,8-10H,5-7,11H2,2-3H3,(H,18,19)
InChIKeyCNBYHQXBMSGVBQ-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.17
Rot. Bonds8

About diethyl 5-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzene-1,3-dicarboxylate

diethyl 5-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzene-1,3-dicarboxylate (PubChem CID 8886180) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is diethyl 5-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzene-1,3-dicarboxylate
PubChem CID8886180
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Namediethyl 5-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzene-1,3-dicarboxylate
SMILESC#CCNC(=O)COc1cc(C(=O)OCC)cc(C(=O)OCC)c1
InChIInChI=1S/C17H19NO6/c1-4-7-18-15(19)11-24-14-9-12(16(20)22-5-2)8-13(10-14)17(21)23-6-3/h1,8-10H,5-7,11H2,2-3H3,(H,18,19)
InChIKeyCNBYHQXBMSGVBQ-UHFFFAOYSA-N
XLogP1.17
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-dimethoxybenzoate
CID 9228714
diethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]benzene-1,3-dicarboxylate
CID 7917434
ethyl 4-[2-(cyanomethylamino)-2-oxoethoxy]benzoate
CID 63118906
[2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-difluorobenzoate
CID 8807791
diethyl 5-[2-(2,5-dimethylanilino)-2-oxoethoxy]benzene-1,3-dicarboxylate
CID 7917451
diethyl 5-[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethoxy]benzene-1,3-dicarboxylate
CID 8886196
4-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzoic acid
CID 24710947
diethyl 5-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethoxy]benzene-1,3-dicarboxylate
CID 7917436
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-bromobenzoate
CID 9017294
2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-N-prop-2-ynylacetamide
CID 24705629
ethyl 3-ethoxy-5-propanoylbenzoate
CID 134642064
2-(3-fluorophenoxy)-N-prop-2-ynylacetamide
CID 9008020

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzene-1,3-dicarboxylate (CID 8886180) is diethyl 5-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzene-1,3-dicarboxylate is C#CCNC(=O)COc1cc(C(=O)OCC)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzene-1,3-dicarboxylate?
The InChIKey is CNBYHQXBMSGVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-4-7-18-15(19)11-24-14-9-12(16(20)22-5-2)8-13(10-14)17(21)23-6-3/h1,8-10H,5-7,11H2,2-3H3,(H,18,19).
What are the key properties of diethyl 5-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzene-1,3-dicarboxylate?
diethyl 5-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzene-1,3-dicarboxylate has a molecular weight of 333.34 g/mol, XLogP of 1.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 8886180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).