tert-butyl 2-(5-bromo-2-methylanilino)-2-oxoacetate

C13H16BrNO3 — CID 115141643

IUPACtert-butyl 2-(5-bromo-2-methylanilino)-2-oxoacetate
SMILESCc1ccc(Br)cc1NC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H16BrNO3/c1-8-5-6-9(14)7-10(8)15-11(16)12(17)18-13(2,3)4/h5-7H,1-4H3,(H,15,16)
InChIKeyZWLWTNRIDISRLV-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.04
Rot. Bonds1

About tert-butyl 2-(5-bromo-2-methylanilino)-2-oxoacetate

tert-butyl 2-(5-bromo-2-methylanilino)-2-oxoacetate (PubChem CID 115141643) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-2-methylanilino)-2-oxoacetate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromo-2-methylanilino)-2-oxoacetate
PubChem CID115141643
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Nametert-butyl 2-(5-bromo-2-methylanilino)-2-oxoacetate
SMILESCc1ccc(Br)cc1NC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H16BrNO3/c1-8-5-6-9(14)7-10(8)15-11(16)12(17)18-13(2,3)4/h5-7H,1-4H3,(H,15,16)
InChIKeyZWLWTNRIDISRLV-UHFFFAOYSA-N
XLogP3.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(5-bromo-2-methylphenyl)-2,2-dimethylpropanamide
CID 115426300
2-amino-N-(5-bromo-2-methylphenyl)-3,3-dimethylbutanamide
CID 76887238
(2R)-2-amino-N-(5-bromo-2-methylphenyl)-3,3-dimethylbutanamide
CID 113353346
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
1-(5-bromo-2-methylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894507
tert-butyl 5-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]benzoate
CID 19261414
N-(5-bromo-2-methylphenyl)-1-cyanoformamide
CID 115171914
N-(5-bromo-2-methylphenyl)-2-methylcyclopropane-1-carboxamide
CID 43806366
N-(5-bromo-2-methylphenyl)butanamide
CID 43806329
(E)-N-(5-bromo-2-methylphenyl)but-2-enamide
CID 43806497
N-(5-bromo-2-methylphenyl)-4-methylbenzamide
CID 43806352
methyl 2-(5-bromo-2-methylanilino)acetate
CID 43806066

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-2-methylanilino)-2-oxoacetate?
The IUPAC name of tert-butyl 2-(5-bromo-2-methylanilino)-2-oxoacetate (CID 115141643) is tert-butyl 2-(5-bromo-2-methylanilino)-2-oxoacetate.
What is the SMILES notation for tert-butyl 2-(5-bromo-2-methylanilino)-2-oxoacetate?
The canonical SMILES for tert-butyl 2-(5-bromo-2-methylanilino)-2-oxoacetate is Cc1ccc(Br)cc1NC(=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(5-bromo-2-methylanilino)-2-oxoacetate?
The InChIKey is ZWLWTNRIDISRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-8-5-6-9(14)7-10(8)15-11(16)12(17)18-13(2,3)4/h5-7H,1-4H3,(H,15,16).
What are the key properties of tert-butyl 2-(5-bromo-2-methylanilino)-2-oxoacetate?
tert-butyl 2-(5-bromo-2-methylanilino)-2-oxoacetate has a molecular weight of 314.18 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromo-2-methylanilino)-2-oxoacetate is sourced from PubChem (CID 115141643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).