[(1S,2S,3R,4R,5S,6R)-5-fluoro-3-tricyclo[2.2.1.02,6]heptanyl] N-phenylcarbamate

C14H14FNO2 — CID 10900956

IUPAC[(1S,2S,3R,4R,5S,6R)-5-fluoro-3-tricyclo[2.2.1.02,6]heptanyl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)O[C@H]1[C@H]2C[C@@H]3[C@@H]([C@@H]2F)[C@H]31
InChIInChI=1S/C14H14FNO2/c15-12-9-6-8-10(12)11(8)13(9)18-14(17)16-7-4-2-1-3-5-7/h1-5,8-13H,6H2,(H,16,17)/t8-,9+,10-,11+,12-,13+/m1/s1
InChIKeyITHCJYQJGBGYFG-PDWLFKFUSA-N
MW247.27 g/mol
LogP2.84
Rot. Bonds2

About [(1S,2S,3R,4R,5S,6R)-5-fluoro-3-tricyclo[2.2.1.02,6]heptanyl] N-phenylcarbamate

[(1S,2S,3R,4R,5S,6R)-5-fluoro-3-tricyclo[2.2.1.02,6]heptanyl] N-phenylcarbamate (PubChem CID 10900956) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is [(1S,2S,3R,4R,5S,6R)-5-fluoro-3-tricyclo[2.2.1.02,6]heptanyl] N-phenylcarbamate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,5S,6R)-5-fluoro-3-tricyclo[2.2.1.02,6]heptanyl] N-phenylcarbamate
PubChem CID10900956
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Name[(1S,2S,3R,4R,5S,6R)-5-fluoro-3-tricyclo[2.2.1.02,6]heptanyl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)O[C@H]1[C@H]2C[C@@H]3[C@@H]([C@@H]2F)[C@H]31
InChIInChI=1S/C14H14FNO2/c15-12-9-6-8-10(12)11(8)13(9)18-14(17)16-7-4-2-1-3-5-7/h1-5,8-13H,6H2,(H,16,17)/t8-,9+,10-,11+,12-,13+/m1/s1
InChIKeyITHCJYQJGBGYFG-PDWLFKFUSA-N
XLogP2.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,5S,6R)-5-fluoro-3-tricyclo[2.2.1.02,6]heptanyl] N-phenylcarbamate?
The IUPAC name of [(1S,2S,3R,4R,5S,6R)-5-fluoro-3-tricyclo[2.2.1.02,6]heptanyl] N-phenylcarbamate (CID 10900956) is [(1S,2S,3R,4R,5S,6R)-5-fluoro-3-tricyclo[2.2.1.02,6]heptanyl] N-phenylcarbamate.
What is the SMILES notation for [(1S,2S,3R,4R,5S,6R)-5-fluoro-3-tricyclo[2.2.1.02,6]heptanyl] N-phenylcarbamate?
The canonical SMILES for [(1S,2S,3R,4R,5S,6R)-5-fluoro-3-tricyclo[2.2.1.02,6]heptanyl] N-phenylcarbamate is O=C(Nc1ccccc1)O[C@H]1[C@H]2C[C@@H]3[C@@H]([C@@H]2F)[C@H]31.
What is the InChIKey of [(1S,2S,3R,4R,5S,6R)-5-fluoro-3-tricyclo[2.2.1.02,6]heptanyl] N-phenylcarbamate?
The InChIKey is ITHCJYQJGBGYFG-PDWLFKFUSA-N. The full InChI is InChI=1S/C14H14FNO2/c15-12-9-6-8-10(12)11(8)13(9)18-14(17)16-7-4-2-1-3-5-7/h1-5,8-13H,6H2,(H,16,17)/t8-,9+,10-,11+,12-,13+/m1/s1.
What are the key properties of [(1S,2S,3R,4R,5S,6R)-5-fluoro-3-tricyclo[2.2.1.02,6]heptanyl] N-phenylcarbamate?
[(1S,2S,3R,4R,5S,6R)-5-fluoro-3-tricyclo[2.2.1.02,6]heptanyl] N-phenylcarbamate has a molecular weight of 247.27 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,5S,6R)-5-fluoro-3-tricyclo[2.2.1.02,6]heptanyl] N-phenylcarbamate is sourced from PubChem (CID 10900956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).