ethyl 4-(3-ethoxy-3-oxopropyl)-3-fluoro-4H-pyridine-1-carboxylate

C13H18FNO4 — CID 10265195

IUPACethyl 4-(3-ethoxy-3-oxopropyl)-3-fluoro-4H-pyridine-1-carboxylate
SMILESCCOC(=O)CCC1C=CN(C(=O)OCC)C=C1F
InChIInChI=1S/C13H18FNO4/c1-3-18-12(16)6-5-10-7-8-15(9-11(10)14)13(17)19-4-2/h7-10H,3-6H2,1-2H3
InChIKeySPXKNIHXQYQNLG-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.74
Rot. Bonds5

About ethyl 4-(3-ethoxy-3-oxopropyl)-3-fluoro-4H-pyridine-1-carboxylate

ethyl 4-(3-ethoxy-3-oxopropyl)-3-fluoro-4H-pyridine-1-carboxylate (PubChem CID 10265195) has the molecular formula C13H18FNO4 and a molecular weight of 271.29 g/mol. Its IUPAC name is ethyl 4-(3-ethoxy-3-oxopropyl)-3-fluoro-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-ethoxy-3-oxopropyl)-3-fluoro-4H-pyridine-1-carboxylate
PubChem CID10265195
Molecular FormulaC13H18FNO4
Molecular Weight271.29 g/mol
Exact Mass271.12
IUPAC Nameethyl 4-(3-ethoxy-3-oxopropyl)-3-fluoro-4H-pyridine-1-carboxylate
SMILESCCOC(=O)CCC1C=CN(C(=O)OCC)C=C1F
InChIInChI=1S/C13H18FNO4/c1-3-18-12(16)6-5-10-7-8-15(9-11(10)14)13(17)19-4-2/h7-10H,3-6H2,1-2H3
InChIKeySPXKNIHXQYQNLG-UHFFFAOYSA-N
XLogP2.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate
CID 13122726
methyl 4-(2-ethoxy-2-oxoethyl)-4H-pyridine-1-carboxylate
CID 14918496
ethyl 4-(3-ethoxy-3-oxopropyl)-3-methoxy-4H-pyridine-1-carboxylate
CID 10401557

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-ethoxy-3-oxopropyl)-3-fluoro-4H-pyridine-1-carboxylate?
The IUPAC name of ethyl 4-(3-ethoxy-3-oxopropyl)-3-fluoro-4H-pyridine-1-carboxylate (CID 10265195) is ethyl 4-(3-ethoxy-3-oxopropyl)-3-fluoro-4H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-ethoxy-3-oxopropyl)-3-fluoro-4H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-ethoxy-3-oxopropyl)-3-fluoro-4H-pyridine-1-carboxylate is CCOC(=O)CCC1C=CN(C(=O)OCC)C=C1F.
What is the InChIKey of ethyl 4-(3-ethoxy-3-oxopropyl)-3-fluoro-4H-pyridine-1-carboxylate?
The InChIKey is SPXKNIHXQYQNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4/c1-3-18-12(16)6-5-10-7-8-15(9-11(10)14)13(17)19-4-2/h7-10H,3-6H2,1-2H3.
What are the key properties of ethyl 4-(3-ethoxy-3-oxopropyl)-3-fluoro-4H-pyridine-1-carboxylate?
ethyl 4-(3-ethoxy-3-oxopropyl)-3-fluoro-4H-pyridine-1-carboxylate has a molecular weight of 271.29 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-ethoxy-3-oxopropyl)-3-fluoro-4H-pyridine-1-carboxylate is sourced from PubChem (CID 10265195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).