(1S,2R,5R)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one

C15H18FNO2 — CID 102342114

IUPAC(1S,2R,5R)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1[C@@H]2CC[C@H]1[C@H]([C@H](O)c1ccc(F)cc1)C(=O)C2
InChIInChI=1S/C15H18FNO2/c1-17-11-6-7-12(17)14(13(18)8-11)15(19)9-2-4-10(16)5-3-9/h2-5,11-12,14-15,19H,6-8H2,1H3/t11-,12+,14+,15-/m1/s1
InChIKeyHQEPVEUFIIEZPL-PAPYEOQZSA-N
MW263.31 g/mol
LogP1.91
Rot. Bonds2

About (1S,2R,5R)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one

(1S,2R,5R)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 102342114) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is (1S,2R,5R)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,2R,5R)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
PubChem CID102342114
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name(1S,2R,5R)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1[C@@H]2CC[C@H]1[C@H]([C@H](O)c1ccc(F)cc1)C(=O)C2
InChIInChI=1S/C15H18FNO2/c1-17-11-6-7-12(17)14(13(18)8-11)15(19)9-2-4-10(16)5-3-9/h2-5,11-12,14-15,19H,6-8H2,1H3/t11-,12+,14+,15-/m1/s1
InChIKeyHQEPVEUFIIEZPL-PAPYEOQZSA-N
XLogP1.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R,5R)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one with MolForge

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Related Compounds

Sedinone
CID 14825337
1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]propan-2-one
CID 14825338
1-[(2R,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]pentan-2-one
CID 162848140
1-[(2S,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-one
CID 162971198
1-[(2S,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]propan-2-one
CID 163016704
Fluoroatropine
CID 580028
p-Fluoroatropine
CID 580030
Knightinol
CID 156990
[2-[Hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
CID 4486821
(1R,2R,3S,5S)-4-benzyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 18654350
3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 91649878
[(3R,4R)-4-[hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
CID 443004

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,2R,5R)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one (CID 102342114) is (1S,2R,5R)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,2R,5R)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,2R,5R)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one is CN1[C@@H]2CC[C@H]1[C@H]([C@H](O)c1ccc(F)cc1)C(=O)C2.
What is the InChIKey of (1S,2R,5R)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is HQEPVEUFIIEZPL-PAPYEOQZSA-N. The full InChI is InChI=1S/C15H18FNO2/c1-17-11-6-7-12(17)14(13(18)8-11)15(19)9-2-4-10(16)5-3-9/h2-5,11-12,14-15,19H,6-8H2,1H3/t11-,12+,14+,15-/m1/s1.
What are the key properties of (1S,2R,5R)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
(1S,2R,5R)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 263.31 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 102342114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).