tert-butyl 2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate

C16H22FNO3 — CID 146486048

IUPACtert-butyl 2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cc(F)cnc1C1CCCCO1
InChIInChI=1S/C16H22FNO3/c1-16(2,3)21-14(19)9-11-8-12(17)10-18-15(11)13-6-4-5-7-20-13/h8,10,13H,4-7,9H2,1-3H3
InChIKeyQUUAQZVMYYOGLM-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.35
Rot. Bonds3

About tert-butyl 2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate

tert-butyl 2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate (PubChem CID 146486048) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is tert-butyl 2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate
PubChem CID146486048
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Nametert-butyl 2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cc(F)cnc1C1CCCCO1
InChIInChI=1S/C16H22FNO3/c1-16(2,3)21-14(19)9-11-8-12(17)10-18-15(11)13-6-4-5-7-20-13/h8,10,13H,4-7,9H2,1-3H3
InChIKeyQUUAQZVMYYOGLM-UHFFFAOYSA-N
XLogP3.35
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate (CID 146486048) is tert-butyl 2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate is CC(C)(C)OC(=O)Cc1cc(F)cnc1C1CCCCO1.
What is the InChIKey of tert-butyl 2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate?
The InChIKey is QUUAQZVMYYOGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-16(2,3)21-14(19)9-11-8-12(17)10-18-15(11)13-6-4-5-7-20-13/h8,10,13H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate?
tert-butyl 2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate has a molecular weight of 295.35 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate is sourced from PubChem (CID 146486048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).