2-[2-(3-methoxyphenyl)ethyl-methylamino]-2-oxoacetic acid

C12H15NO4 — CID 82129650

IUPAC2-[2-(3-methoxyphenyl)ethyl-methylamino]-2-oxoacetic acid
SMILESCOc1cccc(CCN(C)C(=O)C(=O)O)c1
InChIInChI=1S/C12H15NO4/c1-13(11(14)12(15)16)7-6-9-4-3-5-10(8-9)17-2/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyIZSMYIPHRJGIDF-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.78
Rot. Bonds4

About 2-[2-(3-methoxyphenyl)ethyl-methylamino]-2-oxoacetic acid

2-[2-(3-methoxyphenyl)ethyl-methylamino]-2-oxoacetic acid (PubChem CID 82129650) has the molecular formula C12H15NO4 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)ethyl-methylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)ethyl-methylamino]-2-oxoacetic acid
PubChem CID82129650
Molecular FormulaC12H15NO4
Molecular Weight237.26 g/mol
Exact Mass237.10
IUPAC Name2-[2-(3-methoxyphenyl)ethyl-methylamino]-2-oxoacetic acid
SMILESCOc1cccc(CCN(C)C(=O)C(=O)O)c1
InChIInChI=1S/C12H15NO4/c1-13(11(14)12(15)16)7-6-9-4-3-5-10(8-9)17-2/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyIZSMYIPHRJGIDF-UHFFFAOYSA-N
XLogP0.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-methoxyphenyl)ethyl]-N-methylacetamide
CID 115191366
ethyl 2-[2-(3-methoxyphenyl)ethyl-methylamino]-2-oxoacetate
CID 115142102
2-[methyl-[2-(3-methylphenyl)ethyl]amino]-2-oxoacetic acid
CID 82127746
N-[2-(3-methoxyphenyl)ethyl]-N-methyl-2-(methylamino)acetamide
CID 115152133
3-chloro-N-[2-(3-methoxyphenyl)ethyl]-N-methylpropanamide
CID 115162712
3-[3-(3-methoxyphenyl)propanoyl-methylamino]propanoic acid
CID 60989775
4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid
CID 115218804
2-cyano-N-[2-(3-methoxyphenyl)ethyl]-N-methylbutanamide
CID 115188456
5-(3-methoxyphenyl)-2-oxopentanoic acid
CID 57090432
3-(3-methoxyphenyl)-N-methyl-N-(2-phenylethyl)prop-2-ynamide
CID 68942642
3-amino-4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid
CID 115241881
N,N-diethyl-2-(3-methoxyphenyl)ethanamine
CID 69380986

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyphenyl)ethyl-methylamino]-2-oxoacetic acid?
The IUPAC name of 2-[2-(3-methoxyphenyl)ethyl-methylamino]-2-oxoacetic acid (CID 82129650) is 2-[2-(3-methoxyphenyl)ethyl-methylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-(3-methoxyphenyl)ethyl-methylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[2-(3-methoxyphenyl)ethyl-methylamino]-2-oxoacetic acid is COc1cccc(CCN(C)C(=O)C(=O)O)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)ethyl-methylamino]-2-oxoacetic acid?
The InChIKey is IZSMYIPHRJGIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-13(11(14)12(15)16)7-6-9-4-3-5-10(8-9)17-2/h3-5,8H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(3-methoxyphenyl)ethyl-methylamino]-2-oxoacetic acid?
2-[2-(3-methoxyphenyl)ethyl-methylamino]-2-oxoacetic acid has a molecular weight of 237.26 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyphenyl)ethyl-methylamino]-2-oxoacetic acid is sourced from PubChem (CID 82129650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).