tert-butyl 4-(2,4-dibromoanilino)-4-oxobutanoate

C14H17Br2NO3 — CID 106707168

IUPACtert-butyl 4-(2,4-dibromoanilino)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)Nc1ccc(Br)cc1Br
InChIInChI=1S/C14H17Br2NO3/c1-14(2,3)20-13(19)7-6-12(18)17-11-5-4-9(15)8-10(11)16/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyJFSVEMROBSVZOR-UHFFFAOYSA-N
MW407.10 g/mol
LogP4.27
Rot. Bonds4

About tert-butyl 4-(2,4-dibromoanilino)-4-oxobutanoate

tert-butyl 4-(2,4-dibromoanilino)-4-oxobutanoate (PubChem CID 106707168) has the molecular formula C14H17Br2NO3 and a molecular weight of 407.10 g/mol. Its IUPAC name is tert-butyl 4-(2,4-dibromoanilino)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(2,4-dibromoanilino)-4-oxobutanoate
PubChem CID106707168
Molecular FormulaC14H17Br2NO3
Molecular Weight407.10 g/mol
Exact Mass404.96
IUPAC Nametert-butyl 4-(2,4-dibromoanilino)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)Nc1ccc(Br)cc1Br
InChIInChI=1S/C14H17Br2NO3/c1-14(2,3)20-13(19)7-6-12(18)17-11-5-4-9(15)8-10(11)16/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyJFSVEMROBSVZOR-UHFFFAOYSA-N
XLogP4.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.10
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(2-bromo-5-methylanilino)-4-oxobutanoate
CID 106707647
tert-butyl 4-(4-bromo-2,5-difluoroanilino)-4-oxobutanoate
CID 106812324
6-amino-N-(2,4-dibromophenyl)-4,4-dimethylhexanamide
CID 65290987
tert-butyl 4-(4-bromo-2,6-dimethylanilino)-4-oxobutanoate
CID 106706698
tert-butyl 4-(4-bromo-3-methylanilino)-4-oxobutanoate
CID 106706877
N-(2,4-dibromophenyl)hexanamide
CID 4251482
tert-butyl N-[3-(4-bromo-2-hydroxyanilino)-3-oxopropyl]carbamate
CID 162755844
methyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
CID 108808770
tert-butyl 4-(2-chloro-5-methylanilino)-4-oxobutanoate
CID 106812284
3-(2,4-dibromoanilino)-3-oxopropanoic acid
CID 62230789
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
tert-butyl 4-[1-(4-bromophenyl)ethylamino]-4-oxobutanoate
CID 106707193

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,4-dibromoanilino)-4-oxobutanoate?
The IUPAC name of tert-butyl 4-(2,4-dibromoanilino)-4-oxobutanoate (CID 106707168) is tert-butyl 4-(2,4-dibromoanilino)-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-(2,4-dibromoanilino)-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-(2,4-dibromoanilino)-4-oxobutanoate is CC(C)(C)OC(=O)CCC(=O)Nc1ccc(Br)cc1Br.
What is the InChIKey of tert-butyl 4-(2,4-dibromoanilino)-4-oxobutanoate?
The InChIKey is JFSVEMROBSVZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO3/c1-14(2,3)20-13(19)7-6-12(18)17-11-5-4-9(15)8-10(11)16/h4-5,8H,6-7H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl 4-(2,4-dibromoanilino)-4-oxobutanoate?
tert-butyl 4-(2,4-dibromoanilino)-4-oxobutanoate has a molecular weight of 407.10 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,4-dibromoanilino)-4-oxobutanoate is sourced from PubChem (CID 106707168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).