(2-amino-2-oxoethyl) 3,4,5-triethoxybenzoate

C15H21NO6 — CID 2363630

IUPAC(2-amino-2-oxoethyl) 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(N)=O)cc(OCC)c1OCC
InChIInChI=1S/C15H21NO6/c1-4-19-11-7-10(15(18)22-9-13(16)17)8-12(20-5-2)14(11)21-6-3/h7-8H,4-6,9H2,1-3H3,(H2,16,17)
InChIKeyFZLLKBGLGZCMTR-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.52
Rot. Bonds9

About (2-amino-2-oxoethyl) 3,4,5-triethoxybenzoate

(2-amino-2-oxoethyl) 3,4,5-triethoxybenzoate (PubChem CID 2363630) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 3,4,5-triethoxybenzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 3,4,5-triethoxybenzoate
PubChem CID2363630
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name(2-amino-2-oxoethyl) 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(N)=O)cc(OCC)c1OCC
InChIInChI=1S/C15H21NO6/c1-4-19-11-7-10(15(18)22-9-13(16)17)8-12(20-5-2)14(11)21-6-3/h7-8H,4-6,9H2,1-3H3,(H2,16,17)
InChIKeyFZLLKBGLGZCMTR-UHFFFAOYSA-N
XLogP1.52
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(ethylamino)-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 2505134
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 7860383
(1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate
CID 6914992
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3,4,5-triethoxybenzoate
CID 7860421
[2-(2-fluorophenyl)-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 23884909
3,4,5-triethoxybenzenecarbothioamide
CID 82346489
[2-(2,6-diethylanilino)-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 4139968
(2-amino-2-oxoethyl) 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 2535405
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 40823928
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 4636973
[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-4,5-diethoxybenzoate
CID 3931709
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
CID 2637745

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 3,4,5-triethoxybenzoate?
The IUPAC name of (2-amino-2-oxoethyl) 3,4,5-triethoxybenzoate (CID 2363630) is (2-amino-2-oxoethyl) 3,4,5-triethoxybenzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 3,4,5-triethoxybenzoate?
The canonical SMILES for (2-amino-2-oxoethyl) 3,4,5-triethoxybenzoate is CCOc1cc(C(=O)OCC(N)=O)cc(OCC)c1OCC.
What is the InChIKey of (2-amino-2-oxoethyl) 3,4,5-triethoxybenzoate?
The InChIKey is FZLLKBGLGZCMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6/c1-4-19-11-7-10(15(18)22-9-13(16)17)8-12(20-5-2)14(11)21-6-3/h7-8H,4-6,9H2,1-3H3,(H2,16,17).
What are the key properties of (2-amino-2-oxoethyl) 3,4,5-triethoxybenzoate?
(2-amino-2-oxoethyl) 3,4,5-triethoxybenzoate has a molecular weight of 311.33 g/mol, XLogP of 1.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 3,4,5-triethoxybenzoate is sourced from PubChem (CID 2363630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).