[acetyloxy-[2-(3,4-dihydroxyphenyl)ethyl]amino] acetate

C12H15NO6 — CID 20530619

IUPAC[acetyloxy-[2-(3,4-dihydroxyphenyl)ethyl]amino] acetate
SMILESCC(=O)ON(CCc1ccc(O)c(O)c1)OC(C)=O
InChIInChI=1S/C12H15NO6/c1-8(14)18-13(19-9(2)15)6-5-10-3-4-11(16)12(17)7-10/h3-4,7,16-17H,5-6H2,1-2H3
InChIKeyKTIKVTGZQKZZLZ-UHFFFAOYSA-N
MW269.25 g/mol
LogP0.90
Rot. Bonds5

About [acetyloxy-[2-(3,4-dihydroxyphenyl)ethyl]amino] acetate

[acetyloxy-[2-(3,4-dihydroxyphenyl)ethyl]amino] acetate (PubChem CID 20530619) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is [acetyloxy-[2-(3,4-dihydroxyphenyl)ethyl]amino] acetate.

Molecular Properties

Compound Name[acetyloxy-[2-(3,4-dihydroxyphenyl)ethyl]amino] acetate
PubChem CID20530619
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name[acetyloxy-[2-(3,4-dihydroxyphenyl)ethyl]amino] acetate
SMILESCC(=O)ON(CCc1ccc(O)c(O)c1)OC(C)=O
InChIInChI=1S/C12H15NO6/c1-8(14)18-13(19-9(2)15)6-5-10-3-4-11(16)12(17)7-10/h3-4,7,16-17H,5-6H2,1-2H3
InChIKeyKTIKVTGZQKZZLZ-UHFFFAOYSA-N
XLogP0.90
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [acetyloxy-[2-(3,4-dihydroxyphenyl)ethyl]amino] acetate?
The IUPAC name of [acetyloxy-[2-(3,4-dihydroxyphenyl)ethyl]amino] acetate (CID 20530619) is [acetyloxy-[2-(3,4-dihydroxyphenyl)ethyl]amino] acetate.
What is the SMILES notation for [acetyloxy-[2-(3,4-dihydroxyphenyl)ethyl]amino] acetate?
The canonical SMILES for [acetyloxy-[2-(3,4-dihydroxyphenyl)ethyl]amino] acetate is CC(=O)ON(CCc1ccc(O)c(O)c1)OC(C)=O.
What is the InChIKey of [acetyloxy-[2-(3,4-dihydroxyphenyl)ethyl]amino] acetate?
The InChIKey is KTIKVTGZQKZZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-8(14)18-13(19-9(2)15)6-5-10-3-4-11(16)12(17)7-10/h3-4,7,16-17H,5-6H2,1-2H3.
What are the key properties of [acetyloxy-[2-(3,4-dihydroxyphenyl)ethyl]amino] acetate?
[acetyloxy-[2-(3,4-dihydroxyphenyl)ethyl]amino] acetate has a molecular weight of 269.25 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-[2-(3,4-dihydroxyphenyl)ethyl]amino] acetate is sourced from PubChem (CID 20530619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).