tert-butyl 4-(2-bromo-5-methylanilino)-4-oxobutanoate

C15H20BrNO3 — CID 106707647

IUPACtert-butyl 4-(2-bromo-5-methylanilino)-4-oxobutanoate
SMILESCc1ccc(Br)c(NC(=O)CCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H20BrNO3/c1-10-5-6-11(16)12(9-10)17-13(18)7-8-14(19)20-15(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,17,18)
InChIKeyOJDDNCRHBIMWOC-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.82
Rot. Bonds4

About tert-butyl 4-(2-bromo-5-methylanilino)-4-oxobutanoate

tert-butyl 4-(2-bromo-5-methylanilino)-4-oxobutanoate (PubChem CID 106707647) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is tert-butyl 4-(2-bromo-5-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(2-bromo-5-methylanilino)-4-oxobutanoate
PubChem CID106707647
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Nametert-butyl 4-(2-bromo-5-methylanilino)-4-oxobutanoate
SMILESCc1ccc(Br)c(NC(=O)CCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H20BrNO3/c1-10-5-6-11(16)12(9-10)17-13(18)7-8-14(19)20-15(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,17,18)
InChIKeyOJDDNCRHBIMWOC-UHFFFAOYSA-N
XLogP3.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(2-chloro-5-methylanilino)-4-oxobutanoate
CID 106812284
tert-butyl 4-(2,4-dibromoanilino)-4-oxobutanoate
CID 106707168
tert-butyl 4-(4-bromo-3-methylanilino)-4-oxobutanoate
CID 106706877
tert-butyl 4-(4-bromo-2,5-difluoroanilino)-4-oxobutanoate
CID 106812324
4-amino-N-(2-bromo-5-methylphenyl)butanamide
CID 82757472
N-(2-bromo-5-methylphenyl)-3-(3-methylphenyl)propanamide
CID 82706258
3-(2-bromo-5-methylanilino)-3-oxopropanoic acid
CID 82758877
tert-butyl 4-(4-bromo-2,6-dimethylanilino)-4-oxobutanoate
CID 106706698
N-(2-bromo-5-methylphenyl)decanamide
CID 82757665
N-(2-bromo-5-methylphenyl)-3-cyclopentylpropanamide
CID 82757064
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
N-(2-bromo-5-methylphenyl)-3-(3-methylphenoxy)propanamide
CID 82712318

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-bromo-5-methylanilino)-4-oxobutanoate?
The IUPAC name of tert-butyl 4-(2-bromo-5-methylanilino)-4-oxobutanoate (CID 106707647) is tert-butyl 4-(2-bromo-5-methylanilino)-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-(2-bromo-5-methylanilino)-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-(2-bromo-5-methylanilino)-4-oxobutanoate is Cc1ccc(Br)c(NC(=O)CCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 4-(2-bromo-5-methylanilino)-4-oxobutanoate?
The InChIKey is OJDDNCRHBIMWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-10-5-6-11(16)12(9-10)17-13(18)7-8-14(19)20-15(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl 4-(2-bromo-5-methylanilino)-4-oxobutanoate?
tert-butyl 4-(2-bromo-5-methylanilino)-4-oxobutanoate has a molecular weight of 342.23 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-bromo-5-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 106707647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).