[2-acetyloxy-4-[2-(methylamino)-2-oxoethyl]phenyl] acetate

C13H15NO5 — CID 139641556

IUPAC[2-acetyloxy-4-[2-(methylamino)-2-oxoethyl]phenyl] acetate
SMILESCNC(=O)Cc1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C13H15NO5/c1-8(15)18-11-5-4-10(7-13(17)14-3)6-12(11)19-9(2)16/h4-6H,7H2,1-3H3,(H,14,17)
InChIKeyGETJEOUMLYPSOF-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.83
Rot. Bonds4

About [2-acetyloxy-4-[2-(methylamino)-2-oxoethyl]phenyl] acetate

[2-acetyloxy-4-[2-(methylamino)-2-oxoethyl]phenyl] acetate (PubChem CID 139641556) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is [2-acetyloxy-4-[2-(methylamino)-2-oxoethyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[2-(methylamino)-2-oxoethyl]phenyl] acetate
PubChem CID139641556
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name[2-acetyloxy-4-[2-(methylamino)-2-oxoethyl]phenyl] acetate
SMILESCNC(=O)Cc1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C13H15NO5/c1-8(15)18-11-5-4-10(7-13(17)14-3)6-12(11)19-9(2)16/h4-6H,7H2,1-3H3,(H,14,17)
InChIKeyGETJEOUMLYPSOF-UHFFFAOYSA-N
XLogP0.83
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
tris[2-(3,4-diacetyloxyphenyl)ethyl]selanium
CID 71489018
[2-acetyloxy-4-(2-hydroxyethyl)phenyl] acetate
CID 11694368
[2-acetyloxy-4-[(octanoylamino)methyl]phenyl] acetate
CID 163214286
(4-ethyl-2-methoxyphenyl) acetate;propane
CID 160615709
[2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate
CID 170892206
[2-acetyloxy-4-[5-(3,4-dimethylphenyl)-4-oxopentyl]phenyl] acetate
CID 58348906
acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate
CID 71380784
[2-acetyloxy-4-[2-[(3,4-diacetyloxybenzoyl)amino]ethyl]phenyl] acetate;3,4-diacetyloxybenzoic acid;2-(3,4-diacetyloxyphenyl)acetic acid
CID 157170768
[2-acetyloxy-4-[(2,6-dimethylphenoxy)methyl]phenyl] acetate
CID 141220884
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate
CID 170883282
methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate
CID 11565804

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[2-(methylamino)-2-oxoethyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[2-(methylamino)-2-oxoethyl]phenyl] acetate (CID 139641556) is [2-acetyloxy-4-[2-(methylamino)-2-oxoethyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[2-(methylamino)-2-oxoethyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[2-(methylamino)-2-oxoethyl]phenyl] acetate is CNC(=O)Cc1ccc(OC(C)=O)c(OC(C)=O)c1.
What is the InChIKey of [2-acetyloxy-4-[2-(methylamino)-2-oxoethyl]phenyl] acetate?
The InChIKey is GETJEOUMLYPSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-8(15)18-11-5-4-10(7-13(17)14-3)6-12(11)19-9(2)16/h4-6H,7H2,1-3H3,(H,14,17).
What are the key properties of [2-acetyloxy-4-[2-(methylamino)-2-oxoethyl]phenyl] acetate?
[2-acetyloxy-4-[2-(methylamino)-2-oxoethyl]phenyl] acetate has a molecular weight of 265.26 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[2-(methylamino)-2-oxoethyl]phenyl] acetate is sourced from PubChem (CID 139641556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).