2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid

C12H14FNO4 — CID 115141390

IUPAC2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid
SMILESCCOc1ccc(CN(C)C(=O)C(=O)O)cc1F
InChIInChI=1S/C12H14FNO4/c1-3-18-10-5-4-8(6-9(10)13)7-14(2)11(15)12(16)17/h4-6H,3,7H2,1-2H3,(H,16,17)
InChIKeyFSVVQAXZJVCAKI-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.27
Rot. Bonds4

About 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid

2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid (PubChem CID 115141390) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid
PubChem CID115141390
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid
SMILESCCOc1ccc(CN(C)C(=O)C(=O)O)cc1F
InChIInChI=1S/C12H14FNO4/c1-3-18-10-5-4-8(6-9(10)13)7-14(2)11(15)12(16)17/h4-6H,3,7H2,1-2H3,(H,16,17)
InChIKeyFSVVQAXZJVCAKI-UHFFFAOYSA-N
XLogP1.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.27
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

4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid
CID 115218662
ethyl 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoacetate
CID 115142014
5-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]pentan-2-one
CID 115236597
2-[(4-ethoxy-3-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 122043954
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
2-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzamide
CID 78796966
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]acetaldehyde
CID 115223071
1-(4-ethoxy-3-fluorophenyl)propan-2-one
CID 82491351
2-[(4-methoxy-3-methylphenyl)methyl-methylamino]-2-oxoacetic acid
CID 82129654
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231403
N'-[(4-ethoxy-3-methylphenyl)methyl]-N'-methyloxamide
CID 115191970
6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
CID 60921327

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid?
The IUPAC name of 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid (CID 115141390) is 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid is CCOc1ccc(CN(C)C(=O)C(=O)O)cc1F.
What is the InChIKey of 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid?
The InChIKey is FSVVQAXZJVCAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-3-18-10-5-4-8(6-9(10)13)7-14(2)11(15)12(16)17/h4-6H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid?
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid has a molecular weight of 255.24 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid is sourced from PubChem (CID 115141390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).