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

C13H17NO5 — CID 81092527

IUPAC(2-ethoxy-2-oxoethyl) 3-amino-5-ethoxybenzoate
SMILESCCOC(=O)COC(=O)c1cc(N)cc(OCC)c1
InChIInChI=1S/C13H17NO5/c1-3-17-11-6-9(5-10(14)7-11)13(16)19-8-12(15)18-4-2/h5-7H,3-4,8,14H2,1-2H3
InChIKeyGMSNEASWTLUTLH-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.39
Rot. Bonds6

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

(2-ethoxy-2-oxoethyl) 3-amino-5-ethoxybenzoate (PubChem CID 81092527) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl) 3-amino-5-ethoxybenzoate.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl) 3-amino-5-ethoxybenzoate
PubChem CID81092527
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name(2-ethoxy-2-oxoethyl) 3-amino-5-ethoxybenzoate
SMILESCCOC(=O)COC(=O)c1cc(N)cc(OCC)c1
InChIInChI=1S/C13H17NO5/c1-3-17-11-6-9(5-10(14)7-11)13(16)19-8-12(15)18-4-2/h5-7H,3-4,8,14H2,1-2H3
InChIKeyGMSNEASWTLUTLH-UHFFFAOYSA-N
XLogP1.39
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-5-ethoxybenzoate
CID 58424919
(2-ethoxy-2-oxoethyl) 3-amino-5-methoxybenzoate
CID 81091460
2-(3-amino-5-ethoxybenzoyl)oxyacetic acid
CID 81091355
methyl 3-amino-5-ethoxybenzoate
CID 45089063
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-ethoxybenzoate
CID 81093375
2-hydroxypropyl 3-amino-5-ethoxybenzoate
CID 81092070
tert-butyl 3-amino-5-ethoxybenzoate
CID 81091966
3-methylbutyl 3-amino-5-ethoxybenzoate
CID 81091232
2-cyclopropylethyl 3-amino-5-ethoxybenzoate
CID 81092437
3-(dimethylamino)propyl 3-amino-5-ethoxybenzoate
CID 114526455
2-(trifluoromethoxy)ethyl 3-amino-5-ethoxybenzoate
CID 81091591
3-ethylsulfonylpropyl 3-amino-5-ethoxybenzoate
CID 81095162

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl) 3-amino-5-ethoxybenzoate?
The IUPAC name of (2-ethoxy-2-oxoethyl) 3-amino-5-ethoxybenzoate (CID 81092527) is (2-ethoxy-2-oxoethyl) 3-amino-5-ethoxybenzoate.
What is the SMILES notation for (2-ethoxy-2-oxoethyl) 3-amino-5-ethoxybenzoate?
The canonical SMILES for (2-ethoxy-2-oxoethyl) 3-amino-5-ethoxybenzoate is CCOC(=O)COC(=O)c1cc(N)cc(OCC)c1.
What is the InChIKey of (2-ethoxy-2-oxoethyl) 3-amino-5-ethoxybenzoate?
The InChIKey is GMSNEASWTLUTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-3-17-11-6-9(5-10(14)7-11)13(16)19-8-12(15)18-4-2/h5-7H,3-4,8,14H2,1-2H3.
What are the key properties of (2-ethoxy-2-oxoethyl) 3-amino-5-ethoxybenzoate?
(2-ethoxy-2-oxoethyl) 3-amino-5-ethoxybenzoate has a molecular weight of 267.28 g/mol, XLogP of 1.39, 6 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-ethoxybenzoate is sourced from PubChem (CID 81092527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).