[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-bromophenyl)carbamate

C20H22BrN3O2 — CID 10024910

IUPAC[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-bromophenyl)carbamate
SMILESO=C(Nc1ccc(Br)cc1)O[C@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIInChI=1S/C20H22BrN3O2/c21-16-3-5-17(6-4-16)23-20(25)26-19-15-7-10-24(11-8-15)18(19)12-14-2-1-9-22-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2,(H,23,25)/t18-,19-/m0/s1
InChIKeySWAPELXGNLSFEZ-OALUTQOASA-N
MW416.32 g/mol
LogP4.10
Rot. Bonds4

About [(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-bromophenyl)carbamate

[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-bromophenyl)carbamate (PubChem CID 10024910) has the molecular formula C20H22BrN3O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is [(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-bromophenyl)carbamate.

Molecular Properties

Compound Name[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-bromophenyl)carbamate
PubChem CID10024910
Molecular FormulaC20H22BrN3O2
Molecular Weight416.32 g/mol
Exact Mass415.09
IUPAC Name[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-bromophenyl)carbamate
SMILESO=C(Nc1ccc(Br)cc1)O[C@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIInChI=1S/C20H22BrN3O2/c21-16-3-5-17(6-4-16)23-20(25)26-19-15-7-10-24(11-8-15)18(19)12-14-2-1-9-22-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2,(H,23,25)/t18-,19-/m0/s1
InChIKeySWAPELXGNLSFEZ-OALUTQOASA-N
XLogP4.10
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluorophenyl)carbamate
CID 10066786
[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)carbamate
CID 10316177
1-(4-bromophenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 10476928
[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylsulfanylphenyl)carbamate
CID 10478705
[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-pentylcarbamate
CID 66776189
(4-bromophenyl)-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]carbamic acid;hydrochloride
CID 66775508
[(2R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate
CID 176872095
1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 51039045
(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 52988001
CID 87950120
CID 87950120
2-methyl-3-phenyl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
CID 66669608
(E)-3-(3-bromophenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
CID 11718836

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-bromophenyl)carbamate?
The IUPAC name of [(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-bromophenyl)carbamate (CID 10024910) is [(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-bromophenyl)carbamate.
What is the SMILES notation for [(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-bromophenyl)carbamate?
The canonical SMILES for [(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-bromophenyl)carbamate is O=C(Nc1ccc(Br)cc1)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-(4-bromophenyl)carbamate?
The InChIKey is SWAPELXGNLSFEZ-OALUTQOASA-N. The full InChI is InChI=1S/C20H22BrN3O2/c21-16-3-5-17(6-4-16)23-20(25)26-19-15-7-10-24(11-8-15)18(19)12-14-2-1-9-22-13-14/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-(4-bromophenyl)carbamate?
[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-bromophenyl)carbamate has a molecular weight of 416.32 g/mol, XLogP of 4.10, 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-(4-bromophenyl)carbamate is sourced from PubChem (CID 10024910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).