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

C14H18N2O2 — CID 3945131

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OC1CN2CCC1CC2
InChIInChI=1S/C14H18N2O2/c17-14(15-12-4-2-1-3-5-12)18-13-10-16-8-6-11(13)7-9-16/h1-5,11,13H,6-10H2,(H,15,17)
InChIKeyJEPJAGMRBZWMCT-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.33
Rot. Bonds2

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

1-azabicyclo[2.2.2]octan-3-yl N-phenylcarbamate (PubChem CID 3945131) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-phenylcarbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-phenylcarbamate
PubChem CID3945131
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OC1CN2CCC1CC2
InChIInChI=1S/C14H18N2O2/c17-14(15-12-4-2-1-3-5-12)18-13-10-16-8-6-11(13)7-9-16/h1-5,11,13H,6-10H2,(H,15,17)
InChIKeyJEPJAGMRBZWMCT-UHFFFAOYSA-N
XLogP2.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-phenylcarbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-phenylcarbamate (CID 3945131) is 1-azabicyclo[2.2.2]octan-3-yl N-phenylcarbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-phenylcarbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-phenylcarbamate is O=C(Nc1ccccc1)OC1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-phenylcarbamate?
The InChIKey is JEPJAGMRBZWMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c17-14(15-12-4-2-1-3-5-12)18-13-10-16-8-6-11(13)7-9-16/h1-5,11,13H,6-10H2,(H,15,17).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-phenylcarbamate?
1-azabicyclo[2.2.2]octan-3-yl N-phenylcarbamate has a molecular weight of 246.31 g/mol, XLogP of 2.33, 2 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-phenylcarbamate is sourced from PubChem (CID 3945131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).