ethyl 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoacetate

C13H16FNO4 — CID 115142014

IUPACethyl 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(C)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C13H16FNO4/c1-4-19-13(17)12(16)15(2)8-9-5-6-11(18-3)10(14)7-9/h5-7H,4,8H2,1-3H3
InChIKeyYPNHDBNDLQTVJT-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.36
Rot. Bonds4

About ethyl 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoacetate

ethyl 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoacetate (PubChem CID 115142014) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is ethyl 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoacetate
PubChem CID115142014
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Nameethyl 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(C)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C13H16FNO4/c1-4-19-13(17)12(16)15(2)8-9-5-6-11(18-3)10(14)7-9/h5-7H,4,8H2,1-3H3
InChIKeyYPNHDBNDLQTVJT-UHFFFAOYSA-N
XLogP1.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide
CID 54867216
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231403
6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
CID 60921327
2-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbutanamide
CID 54939409
2-(2-aminoethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 79473063
4-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzamide
CID 78797061
3-(ethylamino)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
CID 62835854
4-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-N,3-dimethylbutanamide
CID 81075378
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid
CID 115141390
ethyl 2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetate
CID 60696173
2-amino-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide
CID 60712583

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoacetate (CID 115142014) is ethyl 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoacetate is CCOC(=O)C(=O)N(C)Cc1ccc(OC)c(F)c1.
What is the InChIKey of ethyl 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoacetate?
The InChIKey is YPNHDBNDLQTVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-4-19-13(17)12(16)15(2)8-9-5-6-11(18-3)10(14)7-9/h5-7H,4,8H2,1-3H3.
What are the key properties of ethyl 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoacetate?
ethyl 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoacetate has a molecular weight of 269.27 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoacetate is sourced from PubChem (CID 115142014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).