[4-(acetyloxymethyl)-2,6-dimethylphenyl] 2-(methylamino)propanoate

C15H21NO4 — CID 59656939

IUPAC[4-(acetyloxymethyl)-2,6-dimethylphenyl] 2-(methylamino)propanoate
SMILESCNC(C)C(=O)Oc1c(C)cc(COC(C)=O)cc1C
InChIInChI=1S/C15H21NO4/c1-9-6-13(8-19-12(4)17)7-10(2)14(9)20-15(18)11(3)16-5/h6-7,11,16H,8H2,1-5H3
InChIKeyWPHXVJRZLWOONW-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.88
Rot. Bonds5

About [4-(acetyloxymethyl)-2,6-dimethylphenyl] 2-(methylamino)propanoate

[4-(acetyloxymethyl)-2,6-dimethylphenyl] 2-(methylamino)propanoate (PubChem CID 59656939) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is [4-(acetyloxymethyl)-2,6-dimethylphenyl] 2-(methylamino)propanoate.

Molecular Properties

Compound Name[4-(acetyloxymethyl)-2,6-dimethylphenyl] 2-(methylamino)propanoate
PubChem CID59656939
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name[4-(acetyloxymethyl)-2,6-dimethylphenyl] 2-(methylamino)propanoate
SMILESCNC(C)C(=O)Oc1c(C)cc(COC(C)=O)cc1C
InChIInChI=1S/C15H21NO4/c1-9-6-13(8-19-12(4)17)7-10(2)14(9)20-15(18)11(3)16-5/h6-7,11,16H,8H2,1-5H3
InChIKeyWPHXVJRZLWOONW-UHFFFAOYSA-N
XLogP1.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(acetyloxymethyl)-2,6-dimethylphenyl] 2-(methylamino)propanoate?
The IUPAC name of [4-(acetyloxymethyl)-2,6-dimethylphenyl] 2-(methylamino)propanoate (CID 59656939) is [4-(acetyloxymethyl)-2,6-dimethylphenyl] 2-(methylamino)propanoate.
What is the SMILES notation for [4-(acetyloxymethyl)-2,6-dimethylphenyl] 2-(methylamino)propanoate?
The canonical SMILES for [4-(acetyloxymethyl)-2,6-dimethylphenyl] 2-(methylamino)propanoate is CNC(C)C(=O)Oc1c(C)cc(COC(C)=O)cc1C.
What is the InChIKey of [4-(acetyloxymethyl)-2,6-dimethylphenyl] 2-(methylamino)propanoate?
The InChIKey is WPHXVJRZLWOONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-9-6-13(8-19-12(4)17)7-10(2)14(9)20-15(18)11(3)16-5/h6-7,11,16H,8H2,1-5H3.
What are the key properties of [4-(acetyloxymethyl)-2,6-dimethylphenyl] 2-(methylamino)propanoate?
[4-(acetyloxymethyl)-2,6-dimethylphenyl] 2-(methylamino)propanoate has a molecular weight of 279.34 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(acetyloxymethyl)-2,6-dimethylphenyl] 2-(methylamino)propanoate is sourced from PubChem (CID 59656939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).