tert-butyl 5-(3-ethoxy-2-fluoro-3-oxopropyl)pyridine-2-carboxylate

C15H20FNO4 — CID 156739370

IUPACtert-butyl 5-(3-ethoxy-2-fluoro-3-oxopropyl)pyridine-2-carboxylate
SMILESCCOC(=O)C(F)Cc1ccc(C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C15H20FNO4/c1-5-20-13(18)11(16)8-10-6-7-12(17-9-10)14(19)21-15(2,3)4/h6-7,9,11H,5,8H2,1-4H3
InChIKeyWITXLGNSBMYTIT-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.48
Rot. Bonds5

About tert-butyl 5-(3-ethoxy-2-fluoro-3-oxopropyl)pyridine-2-carboxylate

tert-butyl 5-(3-ethoxy-2-fluoro-3-oxopropyl)pyridine-2-carboxylate (PubChem CID 156739370) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is tert-butyl 5-(3-ethoxy-2-fluoro-3-oxopropyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-ethoxy-2-fluoro-3-oxopropyl)pyridine-2-carboxylate
PubChem CID156739370
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Nametert-butyl 5-(3-ethoxy-2-fluoro-3-oxopropyl)pyridine-2-carboxylate
SMILESCCOC(=O)C(F)Cc1ccc(C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C15H20FNO4/c1-5-20-13(18)11(16)8-10-6-7-12(17-9-10)14(19)21-15(2,3)4/h6-7,9,11H,5,8H2,1-4H3
InChIKeyWITXLGNSBMYTIT-UHFFFAOYSA-N
XLogP2.48
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-ethoxy-2-fluoro-3-oxopropyl)pyridine-2-carboxylic acid;hydrochloride
CID 156739311
ethyl 5-(2-aminopropyl)pyridine-2-carboxylate
CID 15067117
ethyl 2-fluoro-3-pyridin-3-ylpropanoate
CID 55265604
tert-butyl 5-(2-ethoxycarbonylpent-1-en-3-yl)pyridine-2-carboxylate
CID 57219680
ethyl 2-fluoro-3-(4-methoxyphenyl)propanoate
CID 141121137
tert-butyl 5-propan-2-ylpyridine-2-carboxylate
CID 133061148
ethyl 2-(5-ethyl-2-pyridinyl)-2-oxoacetate
CID 58909984
ethyl (2R)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 125492004
ethyl (2S)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 125492005
ethyl 5-fluoropyridine-2-carboxylate
CID 10986675
tert-butyl 5-(1-fluoroethyl)pyrazine-2-carboxylate
CID 118983845
tert-butyl 5-prop-1-en-2-ylpyridine-2-carboxylate
CID 156787267

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-ethoxy-2-fluoro-3-oxopropyl)pyridine-2-carboxylate?
The IUPAC name of tert-butyl 5-(3-ethoxy-2-fluoro-3-oxopropyl)pyridine-2-carboxylate (CID 156739370) is tert-butyl 5-(3-ethoxy-2-fluoro-3-oxopropyl)pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-ethoxy-2-fluoro-3-oxopropyl)pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 5-(3-ethoxy-2-fluoro-3-oxopropyl)pyridine-2-carboxylate is CCOC(=O)C(F)Cc1ccc(C(=O)OC(C)(C)C)nc1.
What is the InChIKey of tert-butyl 5-(3-ethoxy-2-fluoro-3-oxopropyl)pyridine-2-carboxylate?
The InChIKey is WITXLGNSBMYTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-5-20-13(18)11(16)8-10-6-7-12(17-9-10)14(19)21-15(2,3)4/h6-7,9,11H,5,8H2,1-4H3.
What are the key properties of tert-butyl 5-(3-ethoxy-2-fluoro-3-oxopropyl)pyridine-2-carboxylate?
tert-butyl 5-(3-ethoxy-2-fluoro-3-oxopropyl)pyridine-2-carboxylate has a molecular weight of 297.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-ethoxy-2-fluoro-3-oxopropyl)pyridine-2-carboxylate is sourced from PubChem (CID 156739370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).