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

C16H21BrFNO3 — CID 146486071

IUPACtert-butyl 2-bromo-2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)C(Br)c1cc(F)cnc1C1CCCCO1
InChIInChI=1S/C16H21BrFNO3/c1-16(2,3)22-15(20)13(17)11-8-10(18)9-19-14(11)12-6-4-5-7-21-12/h8-9,12-13H,4-7H2,1-3H3
InChIKeyJWZOPLPYTWRCLY-UHFFFAOYSA-N
MW374.25 g/mol
LogP4.24
Rot. Bonds3

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

tert-butyl 2-bromo-2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate (PubChem CID 146486071) has the molecular formula C16H21BrFNO3 and a molecular weight of 374.25 g/mol. Its IUPAC name is tert-butyl 2-bromo-2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-bromo-2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate
PubChem CID146486071
Molecular FormulaC16H21BrFNO3
Molecular Weight374.25 g/mol
Exact Mass373.07
IUPAC Nametert-butyl 2-bromo-2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)C(Br)c1cc(F)cnc1C1CCCCO1
InChIInChI=1S/C16H21BrFNO3/c1-16(2,3)22-15(20)13(17)11-8-10(18)9-19-14(11)12-6-4-5-7-21-12/h8-9,12-13H,4-7H2,1-3H3
InChIKeyJWZOPLPYTWRCLY-UHFFFAOYSA-N
XLogP4.24
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-bromo-2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate (CID 146486071) is tert-butyl 2-bromo-2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-bromo-2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-bromo-2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate is CC(C)(C)OC(=O)C(Br)c1cc(F)cnc1C1CCCCO1.
What is the InChIKey of tert-butyl 2-bromo-2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate?
The InChIKey is JWZOPLPYTWRCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO3/c1-16(2,3)22-15(20)13(17)11-8-10(18)9-19-14(11)12-6-4-5-7-21-12/h8-9,12-13H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-bromo-2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate?
tert-butyl 2-bromo-2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate has a molecular weight of 374.25 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate is sourced from PubChem (CID 146486071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).