methyl 3-(2-chloro-4-methylanilino)-2-hydroxy-2-methylpropanoate

C12H16ClNO3 — CID 104643862

IUPACmethyl 3-(2-chloro-4-methylanilino)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNc1ccc(C)cc1Cl
InChIInChI=1S/C12H16ClNO3/c1-8-4-5-10(9(13)6-8)14-7-12(2,16)11(15)17-3/h4-6,14,16H,7H2,1-3H3
InChIKeyLYMXBKVIACQBFN-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.98
Rot. Bonds4

About methyl 3-(2-chloro-4-methylanilino)-2-hydroxy-2-methylpropanoate

methyl 3-(2-chloro-4-methylanilino)-2-hydroxy-2-methylpropanoate (PubChem CID 104643862) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is methyl 3-(2-chloro-4-methylanilino)-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-4-methylanilino)-2-hydroxy-2-methylpropanoate
PubChem CID104643862
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Namemethyl 3-(2-chloro-4-methylanilino)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNc1ccc(C)cc1Cl
InChIInChI=1S/C12H16ClNO3/c1-8-4-5-10(9(13)6-8)14-7-12(2,16)11(15)17-3/h4-6,14,16H,7H2,1-3H3
InChIKeyLYMXBKVIACQBFN-UHFFFAOYSA-N
XLogP1.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoate
CID 104643651
methyl 3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104643931
methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate
CID 104643699
methyl 3-(4-bromo-2-chloroanilino)-2,2-dimethylpropanoate
CID 79624436
methyl 3-(2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate
CID 104643628
methyl 3-(2-chloro-4-fluoroanilino)-2,2-dimethylpropanoate
CID 79623625
methyl 3-(3-bromo-4-chloroanilino)-2-hydroxy-2-methylpropanoate
CID 104644737
methyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate
CID 103193251
3-(2-fluoro-4-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643855
methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-hydroxy-2-methylpropanoate
CID 104643892
methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate
CID 79622455
N-(tert-butylcarbamoyl)-2-(2-chloro-4-methylanilino)acetamide
CID 26507654

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-4-methylanilino)-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-(2-chloro-4-methylanilino)-2-hydroxy-2-methylpropanoate (CID 104643862) is methyl 3-(2-chloro-4-methylanilino)-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-(2-chloro-4-methylanilino)-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-(2-chloro-4-methylanilino)-2-hydroxy-2-methylpropanoate is COC(=O)C(C)(O)CNc1ccc(C)cc1Cl.
What is the InChIKey of methyl 3-(2-chloro-4-methylanilino)-2-hydroxy-2-methylpropanoate?
The InChIKey is LYMXBKVIACQBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-8-4-5-10(9(13)6-8)14-7-12(2,16)11(15)17-3/h4-6,14,16H,7H2,1-3H3.
What are the key properties of methyl 3-(2-chloro-4-methylanilino)-2-hydroxy-2-methylpropanoate?
methyl 3-(2-chloro-4-methylanilino)-2-hydroxy-2-methylpropanoate has a molecular weight of 257.72 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-4-methylanilino)-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 104643862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).