1-[4-[hydroxy(oxido)amino]phenoxy]carbonyloxyethyl 2-methylpropanoate

C13H16NO7- — CID 174350392

IUPAC1-[4-[hydroxy(oxido)amino]phenoxy]carbonyloxyethyl 2-methylpropanoate
SMILESCC(OC(=O)Oc1ccc(N([O-])O)cc1)OC(=O)C(C)C
InChIInChI=1S/C13H16NO7/c1-8(2)12(15)19-9(3)20-13(16)21-11-6-4-10(5-7-11)14(17)18/h4-9,17H,1-3H3/q-1
InChIKeyPGTCEQCLBXCHEH-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.44
Rot. Bonds5

About 1-[4-[hydroxy(oxido)amino]phenoxy]carbonyloxyethyl 2-methylpropanoate

1-[4-[hydroxy(oxido)amino]phenoxy]carbonyloxyethyl 2-methylpropanoate (PubChem CID 174350392) has the molecular formula C13H16NO7- and a molecular weight of 298.27 g/mol. Its IUPAC name is 1-[4-[hydroxy(oxido)amino]phenoxy]carbonyloxyethyl 2-methylpropanoate.

Molecular Properties

Compound Name1-[4-[hydroxy(oxido)amino]phenoxy]carbonyloxyethyl 2-methylpropanoate
PubChem CID174350392
Molecular FormulaC13H16NO7-
Molecular Weight298.27 g/mol
Exact Mass298.09
IUPAC Name1-[4-[hydroxy(oxido)amino]phenoxy]carbonyloxyethyl 2-methylpropanoate
SMILESCC(OC(=O)Oc1ccc(N([O-])O)cc1)OC(=O)C(C)C
InChIInChI=1S/C13H16NO7/c1-8(2)12(15)19-9(3)20-13(16)21-11-6-4-10(5-7-11)14(17)18/h4-9,17H,1-3H3/q-1
InChIKeyPGTCEQCLBXCHEH-UHFFFAOYSA-N
XLogP2.44
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[hydroxy(oxido)amino]phenoxy]carbonyloxyethyl 2-methylpropanoate?
The IUPAC name of 1-[4-[hydroxy(oxido)amino]phenoxy]carbonyloxyethyl 2-methylpropanoate (CID 174350392) is 1-[4-[hydroxy(oxido)amino]phenoxy]carbonyloxyethyl 2-methylpropanoate.
What is the SMILES notation for 1-[4-[hydroxy(oxido)amino]phenoxy]carbonyloxyethyl 2-methylpropanoate?
The canonical SMILES for 1-[4-[hydroxy(oxido)amino]phenoxy]carbonyloxyethyl 2-methylpropanoate is CC(OC(=O)Oc1ccc(N([O-])O)cc1)OC(=O)C(C)C.
What is the InChIKey of 1-[4-[hydroxy(oxido)amino]phenoxy]carbonyloxyethyl 2-methylpropanoate?
The InChIKey is PGTCEQCLBXCHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NO7/c1-8(2)12(15)19-9(3)20-13(16)21-11-6-4-10(5-7-11)14(17)18/h4-9,17H,1-3H3/q-1.
What are the key properties of 1-[4-[hydroxy(oxido)amino]phenoxy]carbonyloxyethyl 2-methylpropanoate?
1-[4-[hydroxy(oxido)amino]phenoxy]carbonyloxyethyl 2-methylpropanoate has a molecular weight of 298.27 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[hydroxy(oxido)amino]phenoxy]carbonyloxyethyl 2-methylpropanoate is sourced from PubChem (CID 174350392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).