[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)carbamate

C20H22FN3O2 — CID 10316177

IUPAC[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)carbamate
SMILESO=C(Nc1ccccc1F)O[C@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIInChI=1S/C20H22FN3O2/c21-16-5-1-2-6-17(16)23-20(25)26-19-15-7-10-24(11-8-15)18(19)12-14-4-3-9-22-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2,(H,23,25)/t18-,19-/m0/s1
InChIKeyDNPXKLXPQCETBM-OALUTQOASA-N
MW355.41 g/mol
LogP3.47
Rot. Bonds4

About [(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)carbamate

[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)carbamate (PubChem CID 10316177) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is [(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)carbamate.

Molecular Properties

Compound Name[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)carbamate
PubChem CID10316177
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)carbamate
SMILESO=C(Nc1ccccc1F)O[C@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIInChI=1S/C20H22FN3O2/c21-16-5-1-2-6-17(16)23-20(25)26-19-15-7-10-24(11-8-15)18(19)12-14-4-3-9-22-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2,(H,23,25)/t18-,19-/m0/s1
InChIKeyDNPXKLXPQCETBM-OALUTQOASA-N
XLogP3.47
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)carbamate?
The IUPAC name of [(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)carbamate (CID 10316177) is [(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)carbamate.
What is the SMILES notation for [(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)carbamate?
The canonical SMILES for [(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)carbamate is O=C(Nc1ccccc1F)O[C@H]1C2CCN(CC2)[C@H]1Cc1cccnc1.
What is the InChIKey of [(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)carbamate?
The InChIKey is DNPXKLXPQCETBM-OALUTQOASA-N. The full InChI is InChI=1S/C20H22FN3O2/c21-16-5-1-2-6-17(16)23-20(25)26-19-15-7-10-24(11-8-15)18(19)12-14-4-3-9-22-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2,(H,23,25)/t18-,19-/m0/s1.
What are the key properties of [(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)carbamate?
[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)carbamate has a molecular weight of 355.41 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)carbamate is sourced from PubChem (CID 10316177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).