1-[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]ethanone

C16H20FNO — CID 67843567

IUPAC1-[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]ethanone
SMILESCC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)N2C
InChIInChI=1S/C16H20FNO/c1-10(19)16-14(11-3-5-12(17)6-4-11)9-13-7-8-15(16)18(13)2/h3-6,13-16H,7-9H2,1-2H3/t13?,14-,15?,16+/m1/s1
InChIKeyVFHWZFOARRJNNR-KNIAUWFNSA-N
MW261.34 g/mol
LogP2.98
Rot. Bonds2

About 1-[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]ethanone

1-[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]ethanone (PubChem CID 67843567) has the molecular formula C16H20FNO and a molecular weight of 261.34 g/mol. Its IUPAC name is 1-[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]ethanone
PubChem CID67843567
Molecular FormulaC16H20FNO
Molecular Weight261.34 g/mol
Exact Mass261.15
IUPAC Name1-[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]ethanone
SMILESCC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)N2C
InChIInChI=1S/C16H20FNO/c1-10(19)16-14(11-3-5-12(17)6-4-11)9-13-7-8-15(16)18(13)2/h3-6,13-16H,7-9H2,1-2H3/t13?,14-,15?,16+/m1/s1
InChIKeyVFHWZFOARRJNNR-KNIAUWFNSA-N
XLogP2.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]ethanone with MolForge

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Related Compounds

1-[3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]ethanone
CID 19006316
(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 11959456
(1R,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 18656995
(1R,2R,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 67732305
methyl (1S,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 67781854
methyl (1R,2R,3R,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98094965
(3R,5R)-2,3-bis(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane
CID 46878025
2-[(2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetic acid
CID 68961064
(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 10491526
1-[(1R,2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine
CID 87679700
methyl (1R,2S,3S,5S)-3-[4-(4-acetylphenyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 101047525
1-[(2R,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 57219794

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]ethanone?
The IUPAC name of 1-[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]ethanone (CID 67843567) is 1-[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]ethanone is CC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)N2C.
What is the InChIKey of 1-[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]ethanone?
The InChIKey is VFHWZFOARRJNNR-KNIAUWFNSA-N. The full InChI is InChI=1S/C16H20FNO/c1-10(19)16-14(11-3-5-12(17)6-4-11)9-13-7-8-15(16)18(13)2/h3-6,13-16H,7-9H2,1-2H3/t13?,14-,15?,16+/m1/s1.
What are the key properties of 1-[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]ethanone?
1-[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]ethanone has a molecular weight of 261.34 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]ethanone is sourced from PubChem (CID 67843567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).