[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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Related Compounds

tert-butyl 6-[(2,3-diacetyloxybenzoyl)amino]-2-nitrosohexanoate
CID 146263579
(2-acetyloxyphenyl) 2-propylhexanoate
CID 90025375
(2-acetyloxy-3-dodecylphenyl) acetate
CID 140675695
[2-acetyloxy-3-[4-[(2-amino-2-oxoethyl)-(2,3-diacetyloxybenzoyl)amino]butylcarbamoyl]phenyl] acetate
CID 122661712
2-acetyloxy-3-[(2S)-2,6-diaminohexanoyl]oxybenzoic acid
CID 90789030
1,1-bis(4-fluorophenyl)prop-1-en-2-yl (2S)-2-[(2-acetyloxy-3-methoxybenzoyl)amino]propanoate
CID 177338353
2-[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]acetic acid
CID 57457202
[2-acetyloxy-3-[1-(2,3-diacetyloxyphenyl)-2-phenylethenyl]phenyl] acetate
CID 54432476
N-heptan-2-yl-2-hydroxy-3-methoxybenzamide
CID 60653869
2,3-difluoro-N-hexan-2-ylbenzamide
CID 55099872
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
(2,3-diethoxyphenyl) acetate
CID 19833387

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).