tert-butyl 2-[(6-methyl-5,8-dioxonaphthalene-2-carbonyl)amino]acetate

C18H19NO5 — CID 76683547

IUPACtert-butyl 2-[(6-methyl-5,8-dioxonaphthalene-2-carbonyl)amino]acetate
SMILESCC1=CC(=O)c2cc(C(=O)NCC(=O)OC(C)(C)C)ccc2C1=O
InChIInChI=1S/C18H19NO5/c1-10-7-14(20)13-8-11(5-6-12(13)16(10)22)17(23)19-9-15(21)24-18(2,3)4/h5-8H,9H2,1-4H3,(H,19,23)
InChIKeyADXNDYAOIAKULA-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.08
Rot. Bonds3

About tert-butyl 2-[(6-methyl-5,8-dioxonaphthalene-2-carbonyl)amino]acetate

tert-butyl 2-[(6-methyl-5,8-dioxonaphthalene-2-carbonyl)amino]acetate (PubChem CID 76683547) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is tert-butyl 2-[(6-methyl-5,8-dioxonaphthalene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(6-methyl-5,8-dioxonaphthalene-2-carbonyl)amino]acetate
PubChem CID76683547
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Nametert-butyl 2-[(6-methyl-5,8-dioxonaphthalene-2-carbonyl)amino]acetate
SMILESCC1=CC(=O)c2cc(C(=O)NCC(=O)OC(C)(C)C)ccc2C1=O
InChIInChI=1S/C18H19NO5/c1-10-7-14(20)13-8-11(5-6-12(13)16(10)22)17(23)19-9-15(21)24-18(2,3)4/h5-8H,9H2,1-4H3,(H,19,23)
InChIKeyADXNDYAOIAKULA-UHFFFAOYSA-N
XLogP2.08
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(6-methyl-5,8-dioxonaphthalene-2-carbonyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(6-methyl-5,8-dioxonaphthalene-2-carbonyl)amino]acetate (CID 76683547) is tert-butyl 2-[(6-methyl-5,8-dioxonaphthalene-2-carbonyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(6-methyl-5,8-dioxonaphthalene-2-carbonyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(6-methyl-5,8-dioxonaphthalene-2-carbonyl)amino]acetate is CC1=CC(=O)c2cc(C(=O)NCC(=O)OC(C)(C)C)ccc2C1=O.
What is the InChIKey of tert-butyl 2-[(6-methyl-5,8-dioxonaphthalene-2-carbonyl)amino]acetate?
The InChIKey is ADXNDYAOIAKULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-10-7-14(20)13-8-11(5-6-12(13)16(10)22)17(23)19-9-15(21)24-18(2,3)4/h5-8H,9H2,1-4H3,(H,19,23).
What are the key properties of tert-butyl 2-[(6-methyl-5,8-dioxonaphthalene-2-carbonyl)amino]acetate?
tert-butyl 2-[(6-methyl-5,8-dioxonaphthalene-2-carbonyl)amino]acetate has a molecular weight of 329.35 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(6-methyl-5,8-dioxonaphthalene-2-carbonyl)amino]acetate is sourced from PubChem (CID 76683547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).