ethyl 2-[(2-ethoxy-2-oxoethyl)-[(5-formyl-2,3-dihydroxyphenyl)methyl]amino]acetate

C16H21NO7 — CID 11290718

IUPACethyl 2-[(2-ethoxy-2-oxoethyl)-[(5-formyl-2,3-dihydroxyphenyl)methyl]amino]acetate
SMILESCCOC(=O)CN(CC(=O)OCC)Cc1cc(C=O)cc(O)c1O
InChIInChI=1S/C16H21NO7/c1-3-23-14(20)8-17(9-15(21)24-4-2)7-12-5-11(10-18)6-13(19)16(12)22/h5-6,10,19,22H,3-4,7-9H2,1-2H3
InChIKeyHAPWLCXUJALVIK-UHFFFAOYSA-N
MW339.34 g/mol
LogP0.84
Rot. Bonds9

About ethyl 2-[(2-ethoxy-2-oxoethyl)-[(5-formyl-2,3-dihydroxyphenyl)methyl]amino]acetate

ethyl 2-[(2-ethoxy-2-oxoethyl)-[(5-formyl-2,3-dihydroxyphenyl)methyl]amino]acetate (PubChem CID 11290718) has the molecular formula C16H21NO7 and a molecular weight of 339.34 g/mol. Its IUPAC name is ethyl 2-[(2-ethoxy-2-oxoethyl)-[(5-formyl-2,3-dihydroxyphenyl)methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-ethoxy-2-oxoethyl)-[(5-formyl-2,3-dihydroxyphenyl)methyl]amino]acetate
PubChem CID11290718
Molecular FormulaC16H21NO7
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Nameethyl 2-[(2-ethoxy-2-oxoethyl)-[(5-formyl-2,3-dihydroxyphenyl)methyl]amino]acetate
SMILESCCOC(=O)CN(CC(=O)OCC)Cc1cc(C=O)cc(O)c1O
InChIInChI=1S/C16H21NO7/c1-3-23-14(20)8-17(9-15(21)24-4-2)7-12-5-11(10-18)6-13(19)16(12)22/h5-6,10,19,22H,3-4,7-9H2,1-2H3
InChIKeyHAPWLCXUJALVIK-UHFFFAOYSA-N
XLogP0.84
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[(3-ethoxy-5-formyl-2-hydroxyphenyl)methyl-methylamino]acetic acid
CID 119028197
ethyl 2-(2,3-dichloro-5-formylphenyl)acetate
CID 171006430
3,4,5-trihydroxybenzaldehyde
CID 157253405
ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate
CID 114857982
ethyl 2-(2,6-dichloro-4-formylphenyl)acetate
CID 171006294
ethyl 2-(N-(2-ethoxy-2-oxoethyl)-4-formylanilino)acetate
CID 11709102
ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate
CID 79423369
ethyl 2-[(2,5-difluorophenyl)methyl-prop-2-enylamino]acetate
CID 78977833
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
ethyl 2-(2-bromo-6-fluoro-4-formylphenyl)acetate
CID 171010370
ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-formylphenoxy]acetate
CID 86184091
ethyl 2-[(5-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetate
CID 78977896

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)-[(5-formyl-2,3-dihydroxyphenyl)methyl]amino]acetate?
The IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)-[(5-formyl-2,3-dihydroxyphenyl)methyl]amino]acetate (CID 11290718) is ethyl 2-[(2-ethoxy-2-oxoethyl)-[(5-formyl-2,3-dihydroxyphenyl)methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[(2-ethoxy-2-oxoethyl)-[(5-formyl-2,3-dihydroxyphenyl)methyl]amino]acetate?
The canonical SMILES for ethyl 2-[(2-ethoxy-2-oxoethyl)-[(5-formyl-2,3-dihydroxyphenyl)methyl]amino]acetate is CCOC(=O)CN(CC(=O)OCC)Cc1cc(C=O)cc(O)c1O.
What is the InChIKey of ethyl 2-[(2-ethoxy-2-oxoethyl)-[(5-formyl-2,3-dihydroxyphenyl)methyl]amino]acetate?
The InChIKey is HAPWLCXUJALVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO7/c1-3-23-14(20)8-17(9-15(21)24-4-2)7-12-5-11(10-18)6-13(19)16(12)22/h5-6,10,19,22H,3-4,7-9H2,1-2H3.
What are the key properties of ethyl 2-[(2-ethoxy-2-oxoethyl)-[(5-formyl-2,3-dihydroxyphenyl)methyl]amino]acetate?
ethyl 2-[(2-ethoxy-2-oxoethyl)-[(5-formyl-2,3-dihydroxyphenyl)methyl]amino]acetate has a molecular weight of 339.34 g/mol, XLogP of 0.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethoxy-2-oxoethyl)-[(5-formyl-2,3-dihydroxyphenyl)methyl]amino]acetate is sourced from PubChem (CID 11290718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).