(2-ethoxy-2-oxoethyl) 3-amino-5-methoxybenzoate

C12H15NO5 — CID 81091460

IUPAC(2-ethoxy-2-oxoethyl) 3-amino-5-methoxybenzoate
SMILESCCOC(=O)COC(=O)c1cc(N)cc(OC)c1
InChIInChI=1S/C12H15NO5/c1-3-17-11(14)7-18-12(15)8-4-9(13)6-10(5-8)16-2/h4-6H,3,7,13H2,1-2H3
InChIKeyLJIZYZFHTPGWTI-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.00
Rot. Bonds5

About (2-ethoxy-2-oxoethyl) 3-amino-5-methoxybenzoate

(2-ethoxy-2-oxoethyl) 3-amino-5-methoxybenzoate (PubChem CID 81091460) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl) 3-amino-5-methoxybenzoate.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl) 3-amino-5-methoxybenzoate
PubChem CID81091460
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name(2-ethoxy-2-oxoethyl) 3-amino-5-methoxybenzoate
SMILESCCOC(=O)COC(=O)c1cc(N)cc(OC)c1
InChIInChI=1S/C12H15NO5/c1-3-17-11(14)7-18-12(15)8-4-9(13)6-10(5-8)16-2/h4-6H,3,7,13H2,1-2H3
InChIKeyLJIZYZFHTPGWTI-UHFFFAOYSA-N
XLogP1.00
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-ethoxy-2-oxoethyl) 3-amino-5-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-ethoxy-2-oxoethyl) 3-amino-5-ethoxybenzoate
CID 81092527
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-methoxybenzoate
CID 81092336
[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-5-methoxybenzoate
CID 81092520
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-methoxybenzoate
CID 81095128
ethyl 3-amino-5-ethoxybenzoate
CID 58424919
2-(3-amino-5-ethoxybenzoyl)oxyacetic acid
CID 81091355
3-ethoxycarbonyl-5-methoxybenzoic acid
CID 15472357
3-(3-amino-5-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid
CID 81092161
2-propylsulfonylethyl 3-amino-5-methoxybenzoate
CID 106728853
[2-(cyclopentylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate
CID 81095131
[2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate
CID 81093824
methyl 3-amino-5-ethoxybenzoate
CID 45089063

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl) 3-amino-5-methoxybenzoate?
The IUPAC name of (2-ethoxy-2-oxoethyl) 3-amino-5-methoxybenzoate (CID 81091460) is (2-ethoxy-2-oxoethyl) 3-amino-5-methoxybenzoate.
What is the SMILES notation for (2-ethoxy-2-oxoethyl) 3-amino-5-methoxybenzoate?
The canonical SMILES for (2-ethoxy-2-oxoethyl) 3-amino-5-methoxybenzoate is CCOC(=O)COC(=O)c1cc(N)cc(OC)c1.
What is the InChIKey of (2-ethoxy-2-oxoethyl) 3-amino-5-methoxybenzoate?
The InChIKey is LJIZYZFHTPGWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-3-17-11(14)7-18-12(15)8-4-9(13)6-10(5-8)16-2/h4-6H,3,7,13H2,1-2H3.
What are the key properties of (2-ethoxy-2-oxoethyl) 3-amino-5-methoxybenzoate?
(2-ethoxy-2-oxoethyl) 3-amino-5-methoxybenzoate has a molecular weight of 253.25 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl) 3-amino-5-methoxybenzoate is sourced from PubChem (CID 81091460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).