[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate

C21H24N2O2 — CID 59591029

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate
SMILESO=C(NC(c1ccccc1)c1ccccc1)O[C@H]1CN2CCC1CC2
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)/t19-/m0/s1
InChIKeyFVIWHTVYXWHHSP-IBGZPJMESA-N
MW336.44 g/mol
LogP3.60
Rot. Bonds4

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate (PubChem CID 59591029) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate
PubChem CID59591029
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate
SMILESO=C(NC(c1ccccc1)c1ccccc1)O[C@H]1CN2CCC1CC2
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)/t19-/m0/s1
InChIKeyFVIWHTVYXWHHSP-IBGZPJMESA-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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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate (CID 59591029) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate is O=C(NC(c1ccccc1)c1ccccc1)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate?
The InChIKey is FVIWHTVYXWHHSP-IBGZPJMESA-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)/t19-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate?
[(3R)-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 [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate is sourced from PubChem (CID 59591029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).