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

C15H20ClNO3 — CID 106812284

IUPACtert-butyl 4-(2-chloro-5-methylanilino)-4-oxobutanoate
SMILESCc1ccc(Cl)c(NC(=O)CCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H20ClNO3/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)
InChIKeyNJIYWHGBVZTCTE-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.71
Rot. Bonds4

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

tert-butyl 4-(2-chloro-5-methylanilino)-4-oxobutanoate (PubChem CID 106812284) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is tert-butyl 4-(2-chloro-5-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(2-chloro-5-methylanilino)-4-oxobutanoate
PubChem CID106812284
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Nametert-butyl 4-(2-chloro-5-methylanilino)-4-oxobutanoate
SMILESCc1ccc(Cl)c(NC(=O)CCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H20ClNO3/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)
InChIKeyNJIYWHGBVZTCTE-UHFFFAOYSA-N
XLogP3.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.71
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
N-(2-chloro-5-methylphenyl)-3-(methylamino)propanamide
CID 83628932
2-bromo-N-(2-chloro-5-methylphenyl)acetamide
CID 82111012
N-(2-chloro-5-methylphenyl)-2-methoxyacetamide
CID 103769395
N-(2-chloro-5-methylphenyl)-4-(methylamino)butanamide;hydrochloride
CID 119705332
N-(2-chloro-5-methylphenyl)-2-(methylamino)acetamide;hydrochloride
CID 119705341
tert-butyl 4-(3-chloro-4-fluoroanilino)-4-oxobutanoate
CID 106706994
tert-butyl 4-(2,4-dibromoanilino)-4-oxobutanoate
CID 106707168
N-(2-chloro-5-methylphenyl)-3-hydrazinyl-3-oxopropanamide
CID 25239160
N-(2,5-dichlorophenyl)-3-(2-methoxy-5-methylanilino)propanamide
CID 109040075
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl 4-(4-bromo-2,6-dimethylanilino)-4-oxobutanoate
CID 106706698

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-chloro-5-methylanilino)-4-oxobutanoate?
The IUPAC name of tert-butyl 4-(2-chloro-5-methylanilino)-4-oxobutanoate (CID 106812284) is tert-butyl 4-(2-chloro-5-methylanilino)-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-(2-chloro-5-methylanilino)-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-(2-chloro-5-methylanilino)-4-oxobutanoate is Cc1ccc(Cl)c(NC(=O)CCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 4-(2-chloro-5-methylanilino)-4-oxobutanoate?
The InChIKey is NJIYWHGBVZTCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/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-chloro-5-methylanilino)-4-oxobutanoate?
tert-butyl 4-(2-chloro-5-methylanilino)-4-oxobutanoate has a molecular weight of 297.78 g/mol, XLogP of 3.71, 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-chloro-5-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 106812284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).