1-[(1S,2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one

C17H21FO2 — CID 68926413

IUPAC1-[(1S,2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one
SMILESCCC(=O)[C@@H]1[C@@H]2CC(CC2O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H21FO2/c1-2-15(19)17-13(11-3-5-12(18)6-4-11)7-10-8-14(17)16(20)9-10/h3-6,10,13-14,16-17,20H,2,7-9H2,1H3/t10?,13-,14+,16?,17-/m0/s1
InChIKeyFZXVCMZCWHLNQW-DRLUTBMVSA-N
MW276.35 g/mol
LogP3.30
Rot. Bonds3

About 1-[(1S,2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one

1-[(1S,2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one (PubChem CID 68926413) has the molecular formula C17H21FO2 and a molecular weight of 276.35 g/mol. Its IUPAC name is 1-[(1S,2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one.

Molecular Properties

Compound Name1-[(1S,2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one
PubChem CID68926413
Molecular FormulaC17H21FO2
Molecular Weight276.35 g/mol
Exact Mass276.15
IUPAC Name1-[(1S,2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one
SMILESCCC(=O)[C@@H]1[C@@H]2CC(CC2O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H21FO2/c1-2-15(19)17-13(11-3-5-12(18)6-4-11)7-10-8-14(17)16(20)9-10/h3-6,10,13-14,16-17,20H,2,7-9H2,1H3/t10?,13-,14+,16?,17-/m0/s1
InChIKeyFZXVCMZCWHLNQW-DRLUTBMVSA-N
XLogP3.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one?
The IUPAC name of 1-[(1S,2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one (CID 68926413) is 1-[(1S,2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one.
What is the SMILES notation for 1-[(1S,2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one?
The canonical SMILES for 1-[(1S,2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one is CCC(=O)[C@@H]1[C@@H]2CC(CC2O)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of 1-[(1S,2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one?
The InChIKey is FZXVCMZCWHLNQW-DRLUTBMVSA-N. The full InChI is InChI=1S/C17H21FO2/c1-2-15(19)17-13(11-3-5-12(18)6-4-11)7-10-8-14(17)16(20)9-10/h3-6,10,13-14,16-17,20H,2,7-9H2,1H3/t10?,13-,14+,16?,17-/m0/s1.
What are the key properties of 1-[(1S,2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one?
1-[(1S,2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one has a molecular weight of 276.35 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one is sourced from PubChem (CID 68926413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).