1-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-1-one

C17H22FNO2 — CID 3230886

IUPAC1-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C2CCC1CC(O)(c1ccc(F)cc1)C2
InChIInChI=1S/C17H22FNO2/c1-11(2)16(20)19-14-7-8-15(19)10-17(21,9-14)12-3-5-13(18)6-4-12/h3-6,11,14-15,21H,7-10H2,1-2H3
InChIKeyWHNVESPNUXYRTO-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.82
Rot. Bonds2

About 1-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-1-one

1-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-1-one (PubChem CID 3230886) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-1-one
PubChem CID3230886
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name1-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C2CCC1CC(O)(c1ccc(F)cc1)C2
InChIInChI=1S/C17H22FNO2/c1-11(2)16(20)19-14-7-8-15(19)10-17(21,9-14)12-3-5-13(18)6-4-12/h3-6,11,14-15,21H,7-10H2,1-2H3
InChIKeyWHNVESPNUXYRTO-UHFFFAOYSA-N
XLogP2.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-1-one (CID 3230886) is 1-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-1-one is CC(C)C(=O)N1C2CCC1CC(O)(c1ccc(F)cc1)C2.
What is the InChIKey of 1-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-1-one?
The InChIKey is WHNVESPNUXYRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-11(2)16(20)19-14-7-8-15(19)10-17(21,9-14)12-3-5-13(18)6-4-12/h3-6,11,14-15,21H,7-10H2,1-2H3.
What are the key properties of 1-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-1-one?
1-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-1-one has a molecular weight of 291.37 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-1-one is sourced from PubChem (CID 3230886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).