[2-acetyloxy-3-(1-aminooxypentylcarbamoyl)phenyl] acetate

C16H22N2O6 — CID 146263738

IUPAC[2-acetyloxy-3-(1-aminooxypentylcarbamoyl)phenyl] acetate
SMILESCCCCC(NC(=O)c1cccc(OC(C)=O)c1OC(C)=O)ON
InChIInChI=1S/C16H22N2O6/c1-4-5-9-14(24-17)18-16(21)12-7-6-8-13(22-10(2)19)15(12)23-11(3)20/h6-8,14H,4-5,9,17H2,1-3H3,(H,18,21)
InChIKeySYKUOOYTPCBCKK-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.67
Rot. Bonds8

About [2-acetyloxy-3-(1-aminooxypentylcarbamoyl)phenyl] acetate

[2-acetyloxy-3-(1-aminooxypentylcarbamoyl)phenyl] acetate (PubChem CID 146263738) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is [2-acetyloxy-3-(1-aminooxypentylcarbamoyl)phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-(1-aminooxypentylcarbamoyl)phenyl] acetate
PubChem CID146263738
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name[2-acetyloxy-3-(1-aminooxypentylcarbamoyl)phenyl] acetate
SMILESCCCCC(NC(=O)c1cccc(OC(C)=O)c1OC(C)=O)ON
InChIInChI=1S/C16H22N2O6/c1-4-5-9-14(24-17)18-16(21)12-7-6-8-13(22-10(2)19)15(12)23-11(3)20/h6-8,14H,4-5,9,17H2,1-3H3,(H,18,21)
InChIKeySYKUOOYTPCBCKK-UHFFFAOYSA-N
XLogP1.67
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-(1-aminooxypentylcarbamoyl)phenyl] acetate?
The IUPAC name of [2-acetyloxy-3-(1-aminooxypentylcarbamoyl)phenyl] acetate (CID 146263738) is [2-acetyloxy-3-(1-aminooxypentylcarbamoyl)phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-(1-aminooxypentylcarbamoyl)phenyl] acetate?
The canonical SMILES for [2-acetyloxy-3-(1-aminooxypentylcarbamoyl)phenyl] acetate is CCCCC(NC(=O)c1cccc(OC(C)=O)c1OC(C)=O)ON.
What is the InChIKey of [2-acetyloxy-3-(1-aminooxypentylcarbamoyl)phenyl] acetate?
The InChIKey is SYKUOOYTPCBCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-4-5-9-14(24-17)18-16(21)12-7-6-8-13(22-10(2)19)15(12)23-11(3)20/h6-8,14H,4-5,9,17H2,1-3H3,(H,18,21).
What are the key properties of [2-acetyloxy-3-(1-aminooxypentylcarbamoyl)phenyl] acetate?
[2-acetyloxy-3-(1-aminooxypentylcarbamoyl)phenyl] acetate has a molecular weight of 338.36 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-(1-aminooxypentylcarbamoyl)phenyl] acetate is sourced from PubChem (CID 146263738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).