tert-butyl 2-[(3,4-dioxonaphthalen-2-yl)amino]oxyacetate

C16H17NO5 — CID 142672629

IUPACtert-butyl 2-[(3,4-dioxonaphthalen-2-yl)amino]oxyacetate
SMILESCC(C)(C)OC(=O)CONC1=Cc2ccccc2C(=O)C1=O
InChIInChI=1S/C16H17NO5/c1-16(2,3)22-13(18)9-21-17-12-8-10-6-4-5-7-11(10)14(19)15(12)20/h4-8,17H,9H2,1-3H3
InChIKeyRKSBMJWTOFVWKW-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.66
Rot. Bonds4

About tert-butyl 2-[(3,4-dioxonaphthalen-2-yl)amino]oxyacetate

tert-butyl 2-[(3,4-dioxonaphthalen-2-yl)amino]oxyacetate (PubChem CID 142672629) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is tert-butyl 2-[(3,4-dioxonaphthalen-2-yl)amino]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,4-dioxonaphthalen-2-yl)amino]oxyacetate
PubChem CID142672629
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Nametert-butyl 2-[(3,4-dioxonaphthalen-2-yl)amino]oxyacetate
SMILESCC(C)(C)OC(=O)CONC1=Cc2ccccc2C(=O)C1=O
InChIInChI=1S/C16H17NO5/c1-16(2,3)22-13(18)9-21-17-12-8-10-6-4-5-7-11(10)14(19)15(12)20/h4-8,17H,9H2,1-3H3
InChIKeyRKSBMJWTOFVWKW-UHFFFAOYSA-N
XLogP1.66
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-ethyl-3-(naphthalene-1-carbonyl)-2H-1,2-oxazole-5-carboxylate
CID 91221494
ethyl 3-benzoyl-5-ethyl-2H-1,2-oxazole-5-carboxylate
CID 91316572

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,4-dioxonaphthalen-2-yl)amino]oxyacetate?
The IUPAC name of tert-butyl 2-[(3,4-dioxonaphthalen-2-yl)amino]oxyacetate (CID 142672629) is tert-butyl 2-[(3,4-dioxonaphthalen-2-yl)amino]oxyacetate.
What is the SMILES notation for tert-butyl 2-[(3,4-dioxonaphthalen-2-yl)amino]oxyacetate?
The canonical SMILES for tert-butyl 2-[(3,4-dioxonaphthalen-2-yl)amino]oxyacetate is CC(C)(C)OC(=O)CONC1=Cc2ccccc2C(=O)C1=O.
What is the InChIKey of tert-butyl 2-[(3,4-dioxonaphthalen-2-yl)amino]oxyacetate?
The InChIKey is RKSBMJWTOFVWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-16(2,3)22-13(18)9-21-17-12-8-10-6-4-5-7-11(10)14(19)15(12)20/h4-8,17H,9H2,1-3H3.
What are the key properties of tert-butyl 2-[(3,4-dioxonaphthalen-2-yl)amino]oxyacetate?
tert-butyl 2-[(3,4-dioxonaphthalen-2-yl)amino]oxyacetate has a molecular weight of 303.31 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,4-dioxonaphthalen-2-yl)amino]oxyacetate is sourced from PubChem (CID 142672629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).