tert-butyl 2-fluorobicyclo[2.2.1]heptane-2-carboxylate

C12H19FO2 — CID 21053483

IUPACtert-butyl 2-fluorobicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(F)CC2CCC1C2
InChIInChI=1S/C12H19FO2/c1-11(2,3)15-10(14)12(13)7-8-4-5-9(12)6-8/h8-9H,4-7H2,1-3H3
InChIKeyDOZQVFSMWWRAHP-UHFFFAOYSA-N
MW214.28 g/mol
LogP2.86
Rot. Bonds1

About tert-butyl 2-fluorobicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 2-fluorobicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 21053483) has the molecular formula C12H19FO2 and a molecular weight of 214.28 g/mol. Its IUPAC name is tert-butyl 2-fluorobicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-fluorobicyclo[2.2.1]heptane-2-carboxylate
PubChem CID21053483
Molecular FormulaC12H19FO2
Molecular Weight214.28 g/mol
Exact Mass214.14
IUPAC Nametert-butyl 2-fluorobicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(F)CC2CCC1C2
InChIInChI=1S/C12H19FO2/c1-11(2,3)15-10(14)12(13)7-8-4-5-9(12)6-8/h8-9H,4-7H2,1-3H3
InChIKeyDOZQVFSMWWRAHP-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate
CID 58205797
tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triethoxy(methyl)silane
CID 160615125
CID 158016957
CID 158016957
CID 58699690
CID 58699690
methyl (1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 6427528
tert-butyl 3-cyclopropyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171953219
(1R,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]heptan-2-ol
CID 101087831
1,1,1-trifluoro-2-(2-fluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol
CID 58165688
tert-butyl [1,1,1-trifluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
CID 58205731
tert-butyl 8-hydroxy-8-methyl-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 162493694
methyl 2-ethylbicyclo[2.2.1]heptane-2-carboxylate
CID 174441667
ditert-butyl 3-(bromomethyl)cyclobutane-1,1-dicarboxylate
CID 151367160

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-fluorobicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 2-fluorobicyclo[2.2.1]heptane-2-carboxylate (CID 21053483) is tert-butyl 2-fluorobicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 2-fluorobicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 2-fluorobicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)C1(F)CC2CCC1C2.
What is the InChIKey of tert-butyl 2-fluorobicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DOZQVFSMWWRAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO2/c1-11(2,3)15-10(14)12(13)7-8-4-5-9(12)6-8/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-fluorobicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 2-fluorobicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 214.28 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluorobicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 21053483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).