3-[(2-ethoxy-2-oxoethyl)amino]benzoate

C11H12NO4- — CID 4063762

IUPAC3-[(2-ethoxy-2-oxoethyl)amino]benzoate
SMILESCCOC(=O)CNc1cccc(C(=O)[O-])c1
InChIInChI=1S/C11H13NO4/c1-2-16-10(13)7-12-9-5-3-4-8(6-9)11(14)15/h3-6,12H,2,7H2,1H3,(H,14,15)/p-1
InChIKeyRBDOGNPBVBDZHY-UHFFFAOYSA-M
MW222.22 g/mol
LogP0.03
Rot. Bonds5

About 3-[(2-ethoxy-2-oxoethyl)amino]benzoate

3-[(2-ethoxy-2-oxoethyl)amino]benzoate (PubChem CID 4063762) has the molecular formula C11H12NO4- and a molecular weight of 222.22 g/mol. Its IUPAC name is 3-[(2-ethoxy-2-oxoethyl)amino]benzoate.

Molecular Properties

Compound Name3-[(2-ethoxy-2-oxoethyl)amino]benzoate
PubChem CID4063762
Molecular FormulaC11H12NO4-
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC Name3-[(2-ethoxy-2-oxoethyl)amino]benzoate
SMILESCCOC(=O)CNc1cccc(C(=O)[O-])c1
InChIInChI=1S/C11H13NO4/c1-2-16-10(13)7-12-9-5-3-4-8(6-9)11(14)15/h3-6,12H,2,7H2,1H3,(H,14,15)/p-1
InChIKeyRBDOGNPBVBDZHY-UHFFFAOYSA-M
XLogP0.03
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-hydroxyanilino)acetate
CID 22630327
phenyl 3-[(2-ethoxy-2-oxoethyl)amino]benzoate
CID 20565565
ethyl 3-[(2-oxo-2-phenylmethoxyethyl)amino]benzoate
CID 162365695
ethyl 3-(3-carbamoylanilino)propanoate
CID 114003548
ethyl 2-(3,4-dihydroxyanilino)acetate
CID 22630378
methyl 3-[(2-methoxy-2-oxoethyl)amino]benzoate
CID 22080521
ethyl 2-(3,4-dimethylanilino)acetate;hydrochloride
CID 163328951
ethyl 3-(2,2-dimethylpropylamino)benzoate
CID 61325546
propyl 2-(3-chloroanilino)acetate
CID 60835010
ethyl 3-[[2-(2-methylhydrazinyl)-2-oxoethyl]amino]benzoate
CID 162366038
ethyl 6-(3-carbamoylanilino)hexanoate
CID 107808980
ethyl 2-(3,5-dihydroxyanilino)acetate
CID 165356173

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxy-2-oxoethyl)amino]benzoate?
The IUPAC name of 3-[(2-ethoxy-2-oxoethyl)amino]benzoate (CID 4063762) is 3-[(2-ethoxy-2-oxoethyl)amino]benzoate.
What is the SMILES notation for 3-[(2-ethoxy-2-oxoethyl)amino]benzoate?
The canonical SMILES for 3-[(2-ethoxy-2-oxoethyl)amino]benzoate is CCOC(=O)CNc1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-[(2-ethoxy-2-oxoethyl)amino]benzoate?
The InChIKey is RBDOGNPBVBDZHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NO4/c1-2-16-10(13)7-12-9-5-3-4-8(6-9)11(14)15/h3-6,12H,2,7H2,1H3,(H,14,15)/p-1.
What are the key properties of 3-[(2-ethoxy-2-oxoethyl)amino]benzoate?
3-[(2-ethoxy-2-oxoethyl)amino]benzoate has a molecular weight of 222.22 g/mol, XLogP of 0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxy-2-oxoethyl)amino]benzoate is sourced from PubChem (CID 4063762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).