3-[(2-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid

C12H15NO4 — CID 62232246

IUPAC3-[(2-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
SMILESCOc1ccccc1CN(C)C(=O)CC(=O)O
InChIInChI=1S/C12H15NO4/c1-13(11(14)7-12(15)16)8-9-5-3-4-6-10(9)17-2/h3-6H,7-8H2,1-2H3,(H,15,16)
InChIKeyKUZHWIMMRGWGBK-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.13
Rot. Bonds5

About 3-[(2-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid

3-[(2-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid (PubChem CID 62232246) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
PubChem CID62232246
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-[(2-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
SMILESCOc1ccccc1CN(C)C(=O)CC(=O)O
InChIInChI=1S/C12H15NO4/c1-13(11(14)7-12(15)16)8-9-5-3-4-6-10(9)17-2/h3-6H,7-8H2,1-2H3,(H,15,16)
InChIKeyKUZHWIMMRGWGBK-UHFFFAOYSA-N
XLogP1.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.13
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-[[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119911597
N-[(2-methoxyphenyl)methyl]-N-methylpropanamide
CID 60630949
2-amino-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 60718962
3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62231590
3-(ethylamino)-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide
CID 55121106
N-[(2-methoxyphenyl)methyl]-N-methyl-3-phenylsulfanylpropanamide
CID 46778454
3-cyano-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide
CID 94685610
7-amino-N-[(2-methoxyphenyl)methyl]-N-methylheptanamide
CID 61027379
1,1-diethyl-3-[(2-methoxyphenyl)methyl]-3-methylurea
CID 113233571
2,2,2-trifluoro-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 62735211
2-[[(2-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 61417870
3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide
CID 94870765

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[(2-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid (CID 62232246) is 3-[(2-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(2-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid is COc1ccccc1CN(C)C(=O)CC(=O)O.
What is the InChIKey of 3-[(2-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid?
The InChIKey is KUZHWIMMRGWGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-13(11(14)7-12(15)16)8-9-5-3-4-6-10(9)17-2/h3-6H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[(2-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid?
3-[(2-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 62232246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).