1-fluoroethyl 2-oxo-2-(pyridin-4-ylmethylamino)acetate

C10H11FN2O3 — CID 145065936

IUPAC1-fluoroethyl 2-oxo-2-(pyridin-4-ylmethylamino)acetate
SMILESCC(F)OC(=O)C(=O)NCc1ccncc1
InChIInChI=1S/C10H11FN2O3/c1-7(11)16-10(15)9(14)13-6-8-2-4-12-5-3-8/h2-5,7H,6H2,1H3,(H,13,14)
InChIKeyAVEIMXSNPIMAAM-UHFFFAOYSA-N
MW226.21 g/mol
LogP0.56
Rot. Bonds3

About 1-fluoroethyl 2-oxo-2-(pyridin-4-ylmethylamino)acetate

1-fluoroethyl 2-oxo-2-(pyridin-4-ylmethylamino)acetate (PubChem CID 145065936) has the molecular formula C10H11FN2O3 and a molecular weight of 226.21 g/mol. Its IUPAC name is 1-fluoroethyl 2-oxo-2-(pyridin-4-ylmethylamino)acetate.

Molecular Properties

Compound Name1-fluoroethyl 2-oxo-2-(pyridin-4-ylmethylamino)acetate
PubChem CID145065936
Molecular FormulaC10H11FN2O3
Molecular Weight226.21 g/mol
Exact Mass226.08
IUPAC Name1-fluoroethyl 2-oxo-2-(pyridin-4-ylmethylamino)acetate
SMILESCC(F)OC(=O)C(=O)NCc1ccncc1
InChIInChI=1S/C10H11FN2O3/c1-7(11)16-10(15)9(14)13-6-8-2-4-12-5-3-8/h2-5,7H,6H2,1H3,(H,13,14)
InChIKeyAVEIMXSNPIMAAM-UHFFFAOYSA-N
XLogP0.56
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-N'-(pyridin-4-ylmethyl)oxamide
CID 5077077
N'-propan-2-yl-N-(pyridin-4-ylmethyl)propanediamide
CID 108940811
ethane;pyridin-4-ylmethylurea
CID 144877282
(2R)-2-(4-fluorophenoxy)-N-(pyridin-4-ylmethyl)propanamide
CID 1083198
(2S)-2,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide;ethane;molecular hydrogen
CID 143277001
methyl 2-(pyridin-4-ylmethoxy)propanoate
CID 83213951
methyl (2S)-2-(pyridin-4-ylmethylamino)propanoate
CID 43230288
2-fluoro-N-(2-pyridin-4-ylethyl)propanamide
CID 174360560
N-(2-methoxyethyl)-2-(pyridin-4-ylmethylamino)propanamide
CID 43086931
1-[(2S)-2-amino-3-methylpentyl]-3-(pyridin-4-ylmethyl)urea
CID 68747960
(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 61194205
(2S)-2-phenoxy-N-(pyridin-4-ylmethyl)propanamide
CID 670240

Frequently Asked Questions

What is the IUPAC name of 1-fluoroethyl 2-oxo-2-(pyridin-4-ylmethylamino)acetate?
The IUPAC name of 1-fluoroethyl 2-oxo-2-(pyridin-4-ylmethylamino)acetate (CID 145065936) is 1-fluoroethyl 2-oxo-2-(pyridin-4-ylmethylamino)acetate.
What is the SMILES notation for 1-fluoroethyl 2-oxo-2-(pyridin-4-ylmethylamino)acetate?
The canonical SMILES for 1-fluoroethyl 2-oxo-2-(pyridin-4-ylmethylamino)acetate is CC(F)OC(=O)C(=O)NCc1ccncc1.
What is the InChIKey of 1-fluoroethyl 2-oxo-2-(pyridin-4-ylmethylamino)acetate?
The InChIKey is AVEIMXSNPIMAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O3/c1-7(11)16-10(15)9(14)13-6-8-2-4-12-5-3-8/h2-5,7H,6H2,1H3,(H,13,14).
What are the key properties of 1-fluoroethyl 2-oxo-2-(pyridin-4-ylmethylamino)acetate?
1-fluoroethyl 2-oxo-2-(pyridin-4-ylmethylamino)acetate has a molecular weight of 226.21 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoroethyl 2-oxo-2-(pyridin-4-ylmethylamino)acetate is sourced from PubChem (CID 145065936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).