methyl 3-(2-hydroxy-5-methylanilino)-3-oxopropanoate

C11H13NO4 — CID 53375446

IUPACmethyl 3-(2-hydroxy-5-methylanilino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1cc(C)ccc1O
InChIInChI=1S/C11H13NO4/c1-7-3-4-9(13)8(5-7)12-10(14)6-11(15)16-2/h3-5,13H,6H2,1-2H3,(H,12,14)
InChIKeyPBXFAIWRKQSVHB-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.20
Rot. Bonds3

About methyl 3-(2-hydroxy-5-methylanilino)-3-oxopropanoate

methyl 3-(2-hydroxy-5-methylanilino)-3-oxopropanoate (PubChem CID 53375446) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is methyl 3-(2-hydroxy-5-methylanilino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2-hydroxy-5-methylanilino)-3-oxopropanoate
PubChem CID53375446
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Namemethyl 3-(2-hydroxy-5-methylanilino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1cc(C)ccc1O
InChIInChI=1S/C11H13NO4/c1-7-3-4-9(13)8(5-7)12-10(14)6-11(15)16-2/h3-5,13H,6H2,1-2H3,(H,12,14)
InChIKeyPBXFAIWRKQSVHB-UHFFFAOYSA-N
XLogP1.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-N-(2-hydroxy-5-methylphenyl)butanediamide
CID 87750237
N-(2-hydroxy-5-methylphenyl)-2-(4-methoxyphenoxy)acetamide
CID 883490
methyl 3-(4-methyl-2-sulfamoylanilino)-3-oxopropanoate
CID 71146069
N-(2-hydroxy-5-methylphenyl)-N'-propan-2-yloxamide
CID 108503273
5-(2-hydroxy-5-methylanilino)-5-oxopentanoate
CID 7162461
2-(2,6-dimethylphenoxy)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 29249229
N,N'-bis(2-hydroxy-5-methylphenyl)-2-methylpentanediamide
CID 20778624
2-(4-fluorophenoxy)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 894086
2-(2,3-dimethylphenoxy)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 17380454
N-(2-hydroxy-5-methylphenyl)-2-pyridin-3-yloxyacetamide
CID 110487929
methyl 3-[4-[4-[(3-methoxy-3-oxopropanoyl)amino]-3-methylphenyl]-2-methylanilino]-3-oxopropanoate
CID 28638271
2-(1-adamantyl)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 3340169

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-hydroxy-5-methylanilino)-3-oxopropanoate?
The IUPAC name of methyl 3-(2-hydroxy-5-methylanilino)-3-oxopropanoate (CID 53375446) is methyl 3-(2-hydroxy-5-methylanilino)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(2-hydroxy-5-methylanilino)-3-oxopropanoate?
The canonical SMILES for methyl 3-(2-hydroxy-5-methylanilino)-3-oxopropanoate is COC(=O)CC(=O)Nc1cc(C)ccc1O.
What is the InChIKey of methyl 3-(2-hydroxy-5-methylanilino)-3-oxopropanoate?
The InChIKey is PBXFAIWRKQSVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7-3-4-9(13)8(5-7)12-10(14)6-11(15)16-2/h3-5,13H,6H2,1-2H3,(H,12,14).
What are the key properties of methyl 3-(2-hydroxy-5-methylanilino)-3-oxopropanoate?
methyl 3-(2-hydroxy-5-methylanilino)-3-oxopropanoate has a molecular weight of 223.23 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-hydroxy-5-methylanilino)-3-oxopropanoate is sourced from PubChem (CID 53375446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).