1-[(1R,2S,3R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one

C16H19FO2 — CID 68934505

IUPAC1-[(1R,2S,3R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)[C@@H]1[C@H]2CCC(C[C@H]1c1ccc(F)cc1)O2
InChIInChI=1S/C16H19FO2/c1-2-14(18)16-13(9-12-7-8-15(16)19-12)10-3-5-11(17)6-4-10/h3-6,12-13,15-16H,2,7-9H2,1H3/t12?,13-,15+,16+/m0/s1
InChIKeyTZNVXKVMIUKOKO-CCQOOCRRSA-N
MW262.32 g/mol
LogP3.46
Rot. Bonds3

About 1-[(1R,2S,3R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one

1-[(1R,2S,3R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one (PubChem CID 68934505) has the molecular formula C16H19FO2 and a molecular weight of 262.32 g/mol. Its IUPAC name is 1-[(1R,2S,3R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,2S,3R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
PubChem CID68934505
Molecular FormulaC16H19FO2
Molecular Weight262.32 g/mol
Exact Mass262.14
IUPAC Name1-[(1R,2S,3R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)[C@@H]1[C@H]2CCC(C[C@H]1c1ccc(F)cc1)O2
InChIInChI=1S/C16H19FO2/c1-2-14(18)16-13(9-12-7-8-15(16)19-12)10-3-5-11(17)6-4-10/h3-6,12-13,15-16H,2,7-9H2,1H3/t12?,13-,15+,16+/m0/s1
InChIKeyTZNVXKVMIUKOKO-CCQOOCRRSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one?
The IUPAC name of 1-[(1R,2S,3R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one (CID 68934505) is 1-[(1R,2S,3R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one.
What is the SMILES notation for 1-[(1R,2S,3R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one?
The canonical SMILES for 1-[(1R,2S,3R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one is CCC(=O)[C@@H]1[C@H]2CCC(C[C@H]1c1ccc(F)cc1)O2.
What is the InChIKey of 1-[(1R,2S,3R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one?
The InChIKey is TZNVXKVMIUKOKO-CCQOOCRRSA-N. The full InChI is InChI=1S/C16H19FO2/c1-2-14(18)16-13(9-12-7-8-15(16)19-12)10-3-5-11(17)6-4-10/h3-6,12-13,15-16H,2,7-9H2,1H3/t12?,13-,15+,16+/m0/s1.
What are the key properties of 1-[(1R,2S,3R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one?
1-[(1R,2S,3R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one has a molecular weight of 262.32 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one is sourced from PubChem (CID 68934505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).