3-butyl-8-[(2S)-3-[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]-2-methylpropyl]-8-azabicyclo[3.2.1]octane

C21H34FN — CID 141149189

IUPAC3-butyl-8-[(2S)-3-[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]-2-methylpropyl]-8-azabicyclo[3.2.1]octane
SMILESCCCCC1CC2CCC(C1)N2C[C@@H](C)C[C@@H]1C=C(F)C=CC1
InChIInChI=1S/C21H34FN/c1-3-4-6-18-13-20-9-10-21(14-18)23(20)15-16(2)11-17-7-5-8-19(22)12-17/h5,8,12,16-18,20-21H,3-4,6-7,9-11,13-15H2,1-2H3/t16-,17+,18?,20?,21?/m0/s1
InChIKeyUYMMABYAPYOVMK-NHIGBLOLSA-N
MW319.51 g/mol
LogP5.88
Rot. Bonds7

About 3-butyl-8-[(2S)-3-[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]-2-methylpropyl]-8-azabicyclo[3.2.1]octane

3-butyl-8-[(2S)-3-[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]-2-methylpropyl]-8-azabicyclo[3.2.1]octane (PubChem CID 141149189) has the molecular formula C21H34FN and a molecular weight of 319.51 g/mol. Its IUPAC name is 3-butyl-8-[(2S)-3-[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]-2-methylpropyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-butyl-8-[(2S)-3-[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]-2-methylpropyl]-8-azabicyclo[3.2.1]octane
PubChem CID141149189
Molecular FormulaC21H34FN
Molecular Weight319.51 g/mol
Exact Mass319.27
IUPAC Name3-butyl-8-[(2S)-3-[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]-2-methylpropyl]-8-azabicyclo[3.2.1]octane
SMILESCCCCC1CC2CCC(C1)N2C[C@@H](C)C[C@@H]1C=C(F)C=CC1
InChIInChI=1S/C21H34FN/c1-3-4-6-18-13-20-9-10-21(14-18)23(20)15-16(2)11-17-7-5-8-19(22)12-17/h5,8,12,16-18,20-21H,3-4,6-7,9-11,13-15H2,1-2H3/t16-,17+,18?,20?,21?/m0/s1
InChIKeyUYMMABYAPYOVMK-NHIGBLOLSA-N
XLogP5.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.51
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(E)-2-(6-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-8-azabicyclo[3.2.1]octane
CID 70842087
3-[(1E,3Z,5Z)-3-(1-fluoroethyl)hepta-1,3,5-trienyl]-8-methyl-8-azabicyclo[3.2.1]octane
CID 89022338
8-[(2,6-Difluorocyclohexa-2,4-dien-1-yl)methyl]-8-azabicyclo[3.2.1]octane
CID 123957186
(10E)-3-(3-tert-butyl-2-fluoro-6-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)-10-[(3Z)-hexa-3,5-dienylidene]-3-azaspiro[5.5]undecane
CID 130371001
3-(cyclohexa-2,4-dien-1-ylmethyl)-1-[(2Z,4E)-5-fluorohepta-2,4,6-trienyl]-5-methylpiperidine
CID 138507744
8-[(2S)-3-[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]-2-methylpropyl]-3-pentyl-8-azabicyclo[3.2.1]octane
CID 141149170
8-[(2S)-3-[(1R)-cyclohexa-2,4-dien-1-yl]-2-methylpropyl]-6-fluoro-3-pentyl-8-azabicyclo[3.2.1]octane
CID 141149187
8-[(2Z)-2-(1-fluoroethenyl)penta-2,4-dienyl]-2-methyl-8-azabicyclo[3.2.1]octane
CID 144347247
(1S,5S)-8-[(2-fluorocyclohexa-2,4-dien-1-yl)methyl]-8-azabicyclo[3.2.1]octane
CID 144347641
2-[(4Z)-6-fluoro-2-methyl-3-methylidenehepta-4,6-dienyl]-1-propan-2-ylpyrrolidine
CID 145351260
3-[[5-ethenyl-2-ethyl-4-(1-fluoroethenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8-azabicyclo[3.2.1]octane
CID 164867886
anti-11-Aza-11-methyltricyclo[4.3.1.12,5]undec-7-ene
CID 49852256

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-[(2S)-3-[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]-2-methylpropyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-butyl-8-[(2S)-3-[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]-2-methylpropyl]-8-azabicyclo[3.2.1]octane (CID 141149189) is 3-butyl-8-[(2S)-3-[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]-2-methylpropyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-butyl-8-[(2S)-3-[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]-2-methylpropyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-butyl-8-[(2S)-3-[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]-2-methylpropyl]-8-azabicyclo[3.2.1]octane is CCCCC1CC2CCC(C1)N2C[C@@H](C)C[C@@H]1C=C(F)C=CC1.
What is the InChIKey of 3-butyl-8-[(2S)-3-[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]-2-methylpropyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is UYMMABYAPYOVMK-NHIGBLOLSA-N. The full InChI is InChI=1S/C21H34FN/c1-3-4-6-18-13-20-9-10-21(14-18)23(20)15-16(2)11-17-7-5-8-19(22)12-17/h5,8,12,16-18,20-21H,3-4,6-7,9-11,13-15H2,1-2H3/t16-,17+,18?,20?,21?/m0/s1.
What are the key properties of 3-butyl-8-[(2S)-3-[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]-2-methylpropyl]-8-azabicyclo[3.2.1]octane?
3-butyl-8-[(2S)-3-[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]-2-methylpropyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 319.51 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-[(2S)-3-[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]-2-methylpropyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 141149189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).