[2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-dimethoxybenzoate

C14H15NO5 — CID 9228714

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-dimethoxybenzoate
SMILESC#CCNC(=O)COC(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C14H15NO5/c1-4-5-15-13(16)9-20-14(17)10-6-11(18-2)8-12(7-10)19-3/h1,6-8H,5,9H2,2-3H3,(H,15,16)
InChIKeyRHBGFGKNXDQENG-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.61
Rot. Bonds6

About [2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-dimethoxybenzoate

[2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-dimethoxybenzoate (PubChem CID 9228714) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-dimethoxybenzoate
PubChem CID9228714
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-dimethoxybenzoate
SMILESC#CCNC(=O)COC(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C14H15NO5/c1-4-5-15-13(16)9-20-14(17)10-6-11(18-2)8-12(7-10)19-3/h1,6-8H,5,9H2,2-3H3,(H,15,16)
InChIKeyRHBGFGKNXDQENG-UHFFFAOYSA-N
XLogP0.61
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-difluorobenzoate
CID 8807791
[2-oxo-2-(propylamino)ethyl] 3,5-dimethoxybenzoate
CID 2516393
diethyl 5-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzene-1,3-dicarboxylate
CID 8886180
[2-oxo-2-(propan-2-ylamino)ethyl] 3,5-dimethoxybenzoate
CID 2516356
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2516189
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate
CID 9198504
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-bromobenzoate
CID 9017294
[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,5-dimethoxybenzoate
CID 50929520
[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 50929518
[2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate
CID 81093824
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7874743
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8872463

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-dimethoxybenzoate (CID 9228714) is [2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-dimethoxybenzoate is C#CCNC(=O)COC(=O)c1cc(OC)cc(OC)c1.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-dimethoxybenzoate?
The InChIKey is RHBGFGKNXDQENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-4-5-15-13(16)9-20-14(17)10-6-11(18-2)8-12(7-10)19-3/h1,6-8H,5,9H2,2-3H3,(H,15,16).
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-dimethoxybenzoate?
[2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-dimethoxybenzoate has a molecular weight of 277.28 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 9228714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).