tert-butyl 2-[(7-bromo-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetate

C19H22BrNO5 — CID 91551882

IUPACtert-butyl 2-[(7-bromo-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C1C(=O)c2cc(Br)ccc2C(C)(C)C1=O
InChIInChI=1S/C19H22BrNO5/c1-18(2,3)26-13(22)9-21-17(25)14-15(23)11-8-10(20)6-7-12(11)19(4,5)16(14)24/h6-8,14H,9H2,1-5H3,(H,21,25)
InChIKeySSSCZOKLYYJBPQ-UHFFFAOYSA-N
MW424.29 g/mol
LogP2.57
Rot. Bonds3

About tert-butyl 2-[(7-bromo-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetate

tert-butyl 2-[(7-bromo-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetate (PubChem CID 91551882) has the molecular formula C19H22BrNO5 and a molecular weight of 424.29 g/mol. Its IUPAC name is tert-butyl 2-[(7-bromo-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(7-bromo-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetate
PubChem CID91551882
Molecular FormulaC19H22BrNO5
Molecular Weight424.29 g/mol
Exact Mass423.07
IUPAC Nametert-butyl 2-[(7-bromo-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C1C(=O)c2cc(Br)ccc2C(C)(C)C1=O
InChIInChI=1S/C19H22BrNO5/c1-18(2,3)26-13(22)9-21-17(25)14-15(23)11-8-10(20)6-7-12(11)19(4,5)16(14)24/h6-8,14H,9H2,1-5H3,(H,21,25)
InChIKeySSSCZOKLYYJBPQ-UHFFFAOYSA-N
XLogP2.57
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(7-bromo-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(7-bromo-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetate (CID 91551882) is tert-butyl 2-[(7-bromo-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(7-bromo-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(7-bromo-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetate is CC(C)(C)OC(=O)CNC(=O)C1C(=O)c2cc(Br)ccc2C(C)(C)C1=O.
What is the InChIKey of tert-butyl 2-[(7-bromo-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetate?
The InChIKey is SSSCZOKLYYJBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO5/c1-18(2,3)26-13(22)9-21-17(25)14-15(23)11-8-10(20)6-7-12(11)19(4,5)16(14)24/h6-8,14H,9H2,1-5H3,(H,21,25).
What are the key properties of tert-butyl 2-[(7-bromo-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetate?
tert-butyl 2-[(7-bromo-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetate has a molecular weight of 424.29 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(7-bromo-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetate is sourced from PubChem (CID 91551882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).