3-(3-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid

C13H17NO4 — CID 82821580

IUPAC3-(3-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCOc1cccc(N(C)C(=O)C(C)(C)C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-13(2,12(16)17)11(15)14(3)9-6-5-7-10(8-9)18-4/h5-8H,1-4H3,(H,16,17)
InChIKeyLGJGQJIRCJEBHK-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.77
Rot. Bonds4

About 3-(3-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid

3-(3-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 82821580) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-(3-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID82821580
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-(3-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCOc1cccc(N(C)C(=O)C(C)(C)C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-13(2,12(16)17)11(15)14(3)9-6-5-7-10(8-9)18-4/h5-8H,1-4H3,(H,16,17)
InChIKeyLGJGQJIRCJEBHK-UHFFFAOYSA-N
XLogP1.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(3-methoxyphenyl)-N,2,2,3-tetramethylbutanamide
CID 65267204
2,2,2-trifluoro-N-(3-methoxyphenyl)-N-methylacetamide
CID 64593233
4-[(3-methoxyphenyl)-methylcarbamoyl]benzoic acid
CID 62003468
3-(3-methoxy-N-methylanilino)-3-oxopropanoic acid
CID 22132899
2-hydroxy-N-(3-methoxyphenyl)-N-methylacetamide
CID 70581132
2-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-methoxyphenyl)-N,2-dimethylbutanamide
CID 114292902
4-methoxy-N-(3-methoxyphenyl)-N-methylbenzamide
CID 23508483
propan-2-yl N-(3-methoxyphenyl)-N-methylcarbamate
CID 116655313
4-(3-methoxy-N-(3-methoxyphenyl)anilino)benzoic acid
CID 139957869
2-(3-methoxyphenoxy)-2-methylbutanoic acid
CID 114987502
4-(4-methoxyphenoxy)-N-(3-methoxyphenyl)-N-methylbenzamide
CID 127038740
(1S,6R)-6-[(3-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962351

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(3-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid (CID 82821580) is 3-(3-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(3-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid is COc1cccc(N(C)C(=O)C(C)(C)C(=O)O)c1.
What is the InChIKey of 3-(3-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is LGJGQJIRCJEBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(2,12(16)17)11(15)14(3)9-6-5-7-10(8-9)18-4/h5-8H,1-4H3,(H,16,17).
What are the key properties of 3-(3-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid?
3-(3-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 82821580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).