methyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate

C12H13NO5 — CID 2880570

IUPACmethyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate
SMILESCCOC(=O)C(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H13NO5/c1-3-18-12(16)10(14)13-9-6-4-8(5-7-9)11(15)17-2/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyFWTIJXRKXMKZAX-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.97
Rot. Bonds3

About methyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate

methyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate (PubChem CID 2880570) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate
PubChem CID2880570
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namemethyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate
SMILESCCOC(=O)C(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H13NO5/c1-3-18-12(16)10(14)13-9-6-4-8(5-7-9)11(15)17-2/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyFWTIJXRKXMKZAX-UHFFFAOYSA-N
XLogP0.97
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-ethoxyanilino)-2-oxoacetate
CID 2204010
methyl 4-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoate
CID 127584836
ethyl 2-oxo-2-(4-pyridin-4-ylanilino)acetate
CID 110461558
ethyl 2-oxo-2-(4-propan-2-yloxyanilino)acetate
CID 28710232
ethyl 4-[[2-(cyanomethylamino)-2-oxoacetyl]amino]benzoate
CID 43469171
ethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]ethoxycarbonylamino]benzoate
CID 5025785
methyl 2-[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108500027
methyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 44999647
methyl 4-[(2-amino-3-methylpentanoyl)amino]benzoate
CID 61258918
1-O-ethyl 4-O-[2-(4-methoxycarbonylanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 7851825
ethyl 2-[(3,4-dimethylidenecyclohexa-1,5-dien-1-yl)amino]-2-oxoacetate
CID 123450655
ethyl 2-[3-[(2-ethoxy-2-oxoacetyl)amino]-4-methoxyanilino]-2-oxoacetate
CID 12897325

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate?
The IUPAC name of methyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate (CID 2880570) is methyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate?
The canonical SMILES for methyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate is CCOC(=O)C(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate?
The InChIKey is FWTIJXRKXMKZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-3-18-12(16)10(14)13-9-6-4-8(5-7-9)11(15)17-2/h4-7H,3H2,1-2H3,(H,13,14).
What are the key properties of methyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate?
methyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate has a molecular weight of 251.24 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate is sourced from PubChem (CID 2880570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).