(1R,5S)-8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

C22H33FN2O — CID 51499291

IUPAC(1R,5S)-8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC(C)(CN1CCCC1)CN1[C@@H]2CC[C@H]1CC(O)(c1ccc(F)cc1)C2
InChIInChI=1S/C22H33FN2O/c1-21(2,15-24-11-3-4-12-24)16-25-19-9-10-20(25)14-22(26,13-19)17-5-7-18(23)8-6-17/h5-8,19-20,26H,3-4,9-16H2,1-2H3/t19-,20+,22?
InChIKeyPMXVSZGZRAMYHV-RLAPIPATSA-N
MW360.52 g/mol
LogP3.76
Rot. Bonds5

About (1R,5S)-8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

(1R,5S)-8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 51499291) has the molecular formula C22H33FN2O and a molecular weight of 360.52 g/mol. Its IUPAC name is (1R,5S)-8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5S)-8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID51499291
Molecular FormulaC22H33FN2O
Molecular Weight360.52 g/mol
Exact Mass360.26
IUPAC Name(1R,5S)-8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC(C)(CN1CCCC1)CN1[C@@H]2CC[C@H]1CC(O)(c1ccc(F)cc1)C2
InChIInChI=1S/C22H33FN2O/c1-21(2,15-24-11-3-4-12-24)16-25-19-9-10-20(25)14-22(26,13-19)17-5-7-18(23)8-6-17/h5-8,19-20,26H,3-4,9-16H2,1-2H3/t19-,20+,22?
InChIKeyPMXVSZGZRAMYHV-RLAPIPATSA-N
XLogP3.76
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5S)-8-[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98137112
8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46955171
8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671393
(1S,5S)-8-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98137235
8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966022
(1S,5S)-8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98137073
8-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 16673724
(1S,5R)-3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 11904224
(1R,5S)-3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 51499322
(3R,4S)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164697410
8-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 16673727
(1S,5S)-3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98137354

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5S)-8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 51499291) is (1R,5S)-8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5S)-8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5S)-8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is CC(C)(CN1CCCC1)CN1[C@@H]2CC[C@H]1CC(O)(c1ccc(F)cc1)C2.
What is the InChIKey of (1R,5S)-8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is PMXVSZGZRAMYHV-RLAPIPATSA-N. The full InChI is InChI=1S/C22H33FN2O/c1-21(2,15-24-11-3-4-12-24)16-25-19-9-10-20(25)14-22(26,13-19)17-5-7-18(23)8-6-17/h5-8,19-20,26H,3-4,9-16H2,1-2H3/t19-,20+,22?.
What are the key properties of (1R,5S)-8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5S)-8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 360.52 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 51499291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).