1-azabicyclo[2.2.2]octan-3-yl N-benzhydrylcarbamate

C21H24N2O2 — CID 10497101

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-benzhydrylcarbamate
SMILESO=C(NC(c1ccccc1)c1ccccc1)OC1CN2CCC1CC2
InChIInChI=1S/C21H24N2O2/c24-21(25-19-15-23-13-11-16(19)12-14-23)22-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19-20H,11-15H2,(H,22,24)
InChIKeyFVIWHTVYXWHHSP-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.60
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-3-yl N-benzhydrylcarbamate

1-azabicyclo[2.2.2]octan-3-yl N-benzhydrylcarbamate (PubChem CID 10497101) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-benzhydrylcarbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-benzhydrylcarbamate
PubChem CID10497101
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-benzhydrylcarbamate
SMILESO=C(NC(c1ccccc1)c1ccccc1)OC1CN2CCC1CC2
InChIInChI=1S/C21H24N2O2/c24-21(25-19-15-23-13-11-16(19)12-14-23)22-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19-20H,11-15H2,(H,22,24)
InChIKeyFVIWHTVYXWHHSP-UHFFFAOYSA-N
XLogP3.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Solifenacin
CID 154059
(1R,3'R)-Solifenacin
CID 11155732
Agn-PC-00bqth
CID 9885319
(1R,3'S)-Solifenacin
CID 6098192
(1S,3'S)-Solifenacin
CID 11567493
(R)-quinuclidin-3-yl phenethyl(phenyl)carbamate
CID 10132599
(1RS)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylic acid (3R)-quinuclidin-3-yl ester
CID 44404147
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylphenyl)carbamate
CID 10567858
1-Benzyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (R)-(1-aza-bicyclo[2.2.2]oct-3-yl) ester
CID 11718570
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 46847868
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate
CID 59591029
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 443938

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-benzhydrylcarbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-benzhydrylcarbamate (CID 10497101) is 1-azabicyclo[2.2.2]octan-3-yl N-benzhydrylcarbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-benzhydrylcarbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-benzhydrylcarbamate is O=C(NC(c1ccccc1)c1ccccc1)OC1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-benzhydrylcarbamate?
The InChIKey is FVIWHTVYXWHHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c24-21(25-19-15-23-13-11-16(19)12-14-23)22-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19-20H,11-15H2,(H,22,24).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-benzhydrylcarbamate?
1-azabicyclo[2.2.2]octan-3-yl N-benzhydrylcarbamate has a molecular weight of 336.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-benzhydrylcarbamate is sourced from PubChem (CID 10497101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).