tert-butyl 4-(4-bromo-2,6-dimethylanilino)-4-oxobutanoate

C16H22BrNO3 — CID 106706698

IUPACtert-butyl 4-(4-bromo-2,6-dimethylanilino)-4-oxobutanoate
SMILESCc1cc(Br)cc(C)c1NC(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrNO3/c1-10-8-12(17)9-11(2)15(10)18-13(19)6-7-14(20)21-16(3,4)5/h8-9H,6-7H2,1-5H3,(H,18,19)
InChIKeySSOWKZFFTSYLTB-UHFFFAOYSA-N
MW356.26 g/mol
LogP4.13
Rot. Bonds4

About tert-butyl 4-(4-bromo-2,6-dimethylanilino)-4-oxobutanoate

tert-butyl 4-(4-bromo-2,6-dimethylanilino)-4-oxobutanoate (PubChem CID 106706698) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-2,6-dimethylanilino)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-2,6-dimethylanilino)-4-oxobutanoate
PubChem CID106706698
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Nametert-butyl 4-(4-bromo-2,6-dimethylanilino)-4-oxobutanoate
SMILESCc1cc(Br)cc(C)c1NC(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrNO3/c1-10-8-12(17)9-11(2)15(10)18-13(19)6-7-14(20)21-16(3,4)5/h8-9H,6-7H2,1-5H3,(H,18,19)
InChIKeySSOWKZFFTSYLTB-UHFFFAOYSA-N
XLogP4.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(4-bromo-3-methylanilino)-4-oxobutanoate
CID 106706877
tert-butyl 4-(2,4-dibromoanilino)-4-oxobutanoate
CID 106707168
tert-butyl 4-(2-bromo-5-methylanilino)-4-oxobutanoate
CID 106707647
tert-butyl 4-(2,6-difluoroanilino)-4-oxobutanoate
CID 106707000
N-(4-bromo-2,6-dimethylphenyl)-2-methoxyacetamide
CID 60794685
tert-butyl 4-(4-methoxy-3-methylanilino)-4-oxobutanoate
CID 106707197
tert-butyl 4-(4-bromo-2,5-difluoroanilino)-4-oxobutanoate
CID 106812324
5-(4-bromo-2,6-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 47303447
N-(4-bromo-2,6-dimethylphenyl)-2-methoxy-2-methylpropanamide
CID 103020703
tert-butyl 2-(4-bromo-2,6-difluoroanilino)acetate
CID 65467828
tert-butyl 4-(2-chloro-5-methylanilino)-4-oxobutanoate
CID 106812284
N-(4-bromo-2,6-dimethylphenyl)-3-chloro-2,2-dimethylpropanamide
CID 63681085

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-2,6-dimethylanilino)-4-oxobutanoate?
The IUPAC name of tert-butyl 4-(4-bromo-2,6-dimethylanilino)-4-oxobutanoate (CID 106706698) is tert-butyl 4-(4-bromo-2,6-dimethylanilino)-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-(4-bromo-2,6-dimethylanilino)-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-(4-bromo-2,6-dimethylanilino)-4-oxobutanoate is Cc1cc(Br)cc(C)c1NC(=O)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(4-bromo-2,6-dimethylanilino)-4-oxobutanoate?
The InChIKey is SSOWKZFFTSYLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-10-8-12(17)9-11(2)15(10)18-13(19)6-7-14(20)21-16(3,4)5/h8-9H,6-7H2,1-5H3,(H,18,19).
What are the key properties of tert-butyl 4-(4-bromo-2,6-dimethylanilino)-4-oxobutanoate?
tert-butyl 4-(4-bromo-2,6-dimethylanilino)-4-oxobutanoate has a molecular weight of 356.26 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-2,6-dimethylanilino)-4-oxobutanoate is sourced from PubChem (CID 106706698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).