methyl 3-(2-ethoxyprop-2-enoylamino)benzoate

C13H15NO4 — CID 19003897

IUPACmethyl 3-(2-ethoxyprop-2-enoylamino)benzoate
SMILESC=C(OCC)C(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C13H15NO4/c1-4-18-9(2)12(15)14-11-7-5-6-10(8-11)13(16)17-3/h5-8H,2,4H2,1,3H3,(H,14,15)
InChIKeyXPBAZAJQAMMJMZ-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.96
Rot. Bonds5

About methyl 3-(2-ethoxyprop-2-enoylamino)benzoate

methyl 3-(2-ethoxyprop-2-enoylamino)benzoate (PubChem CID 19003897) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 3-(2-ethoxyprop-2-enoylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-ethoxyprop-2-enoylamino)benzoate
PubChem CID19003897
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 3-(2-ethoxyprop-2-enoylamino)benzoate
SMILESC=C(OCC)C(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C13H15NO4/c1-4-18-9(2)12(15)14-11-7-5-6-10(8-11)13(16)17-3/h5-8H,2,4H2,1,3H3,(H,14,15)
InChIKeyXPBAZAJQAMMJMZ-UHFFFAOYSA-N
XLogP1.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-(3-methoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108987542
methyl 3-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 112999894
methyl 3-[(2-anilino-2-oxoacetyl)amino]benzoate
CID 108986708
ethyl 3-acetamidobenzoate
CID 700589
methyl 3-(carbamoylamino)benzoate
CID 2822841
4-(3-ethoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991542
methyl 3-[4-(ethoxycarbonylamino)anilino]benzoate
CID 112988523
methyl 3-hydrazinylbenzoate;hydrochloride
CID 23285088
(4-methoxycarbonylphenyl) 3-(ethoxycarbonylamino)benzoate
CID 26689674
methyl 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]benzoate
CID 61254044
methyl 3-[[2-oxo-2-(4-propan-2-ylanilino)acetyl]amino]benzoate
CID 108986948
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethoxyprop-2-enoylamino)benzoate?
The IUPAC name of methyl 3-(2-ethoxyprop-2-enoylamino)benzoate (CID 19003897) is methyl 3-(2-ethoxyprop-2-enoylamino)benzoate.
What is the SMILES notation for methyl 3-(2-ethoxyprop-2-enoylamino)benzoate?
The canonical SMILES for methyl 3-(2-ethoxyprop-2-enoylamino)benzoate is C=C(OCC)C(=O)Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(2-ethoxyprop-2-enoylamino)benzoate?
The InChIKey is XPBAZAJQAMMJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-4-18-9(2)12(15)14-11-7-5-6-10(8-11)13(16)17-3/h5-8H,2,4H2,1,3H3,(H,14,15).
What are the key properties of methyl 3-(2-ethoxyprop-2-enoylamino)benzoate?
methyl 3-(2-ethoxyprop-2-enoylamino)benzoate has a molecular weight of 249.27 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethoxyprop-2-enoylamino)benzoate is sourced from PubChem (CID 19003897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).