3-(2-methoxy-N,3,5-trimethylanilino)-3-oxopropanoic acid

C13H17NO4 — CID 115163317

IUPAC3-(2-methoxy-N,3,5-trimethylanilino)-3-oxopropanoic acid
SMILESCOc1c(C)cc(C)cc1N(C)C(=O)CC(=O)O
InChIInChI=1S/C13H17NO4/c1-8-5-9(2)13(18-4)10(6-8)14(3)11(15)7-12(16)17/h5-6H,7H2,1-4H3,(H,16,17)
InChIKeyLWFQVTIOPMCNMO-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.75
Rot. Bonds4

About 3-(2-methoxy-N,3,5-trimethylanilino)-3-oxopropanoic acid

3-(2-methoxy-N,3,5-trimethylanilino)-3-oxopropanoic acid (PubChem CID 115163317) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-(2-methoxy-N,3,5-trimethylanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-methoxy-N,3,5-trimethylanilino)-3-oxopropanoic acid
PubChem CID115163317
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-(2-methoxy-N,3,5-trimethylanilino)-3-oxopropanoic acid
SMILESCOc1c(C)cc(C)cc1N(C)C(=O)CC(=O)O
InChIInChI=1S/C13H17NO4/c1-8-5-9(2)13(18-4)10(6-8)14(3)11(15)7-12(16)17/h5-6H,7H2,1-4H3,(H,16,17)
InChIKeyLWFQVTIOPMCNMO-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
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

(2-methoxy-3,5-dimethylphenyl)-methylcarbamic acid
CID 115170741
3-amino-N-(2-methoxy-3,5-dimethylphenyl)-N-methylcyclobutane-1-carboxamide
CID 115161425
2-amino-4-(2-methoxy-N,3,5-trimethylanilino)butanoic acid
CID 115241124
2-[(2-methoxy-N,3,5-trimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221411
3-amino-N-(5-chloro-2-methoxy-3-methylphenyl)-N-methylpropanamide
CID 82499843
N-(2-methoxy-3,5-dimethylphenyl)-N-methylpyrrolidine-2-carboxamide
CID 115159221
N'-(2-methoxy-3,5-dimethylphenyl)-N,N'-dimethylethane-1,2-diamine
CID 96672556
ethane;2-methoxy-1,3,5-trimethylbenzene
CID 142174927
3-[[2-hydroxy-2-(2-methoxy-3,5-dimethylphenyl)ethyl]-methylamino]propanoic acid
CID 82216917
2-(2-methoxy-3,5-dimethylphenoxy)acetic acid
CID 84677573
2-[(2-methoxy-3,5-dimethylphenyl)methylamino]acetic acid
CID 82494584
methyl N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylcarbamate
CID 115190641

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-N,3,5-trimethylanilino)-3-oxopropanoic acid?
The IUPAC name of 3-(2-methoxy-N,3,5-trimethylanilino)-3-oxopropanoic acid (CID 115163317) is 3-(2-methoxy-N,3,5-trimethylanilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-methoxy-N,3,5-trimethylanilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(2-methoxy-N,3,5-trimethylanilino)-3-oxopropanoic acid is COc1c(C)cc(C)cc1N(C)C(=O)CC(=O)O.
What is the InChIKey of 3-(2-methoxy-N,3,5-trimethylanilino)-3-oxopropanoic acid?
The InChIKey is LWFQVTIOPMCNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-5-9(2)13(18-4)10(6-8)14(3)11(15)7-12(16)17/h5-6H,7H2,1-4H3,(H,16,17).
What are the key properties of 3-(2-methoxy-N,3,5-trimethylanilino)-3-oxopropanoic acid?
3-(2-methoxy-N,3,5-trimethylanilino)-3-oxopropanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-N,3,5-trimethylanilino)-3-oxopropanoic acid is sourced from PubChem (CID 115163317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).