1-azabicyclo[2.2.2]octan-3-yl 1-naphthalen-1-ylcyclobutane-1-carboxylate

C22H25NO2 — CID 23294964

IUPAC1-azabicyclo[2.2.2]octan-3-yl 1-naphthalen-1-ylcyclobutane-1-carboxylate
SMILESO=C(OC1CN2CCC1CC2)C1(c2cccc3ccccc23)CCC1
InChIInChI=1S/C22H25NO2/c24-21(25-20-15-23-13-9-17(20)10-14-23)22(11-4-12-22)19-8-3-6-16-5-1-2-7-18(16)19/h1-3,5-8,17,20H,4,9-15H2
InChIKeyAASYERFRIVTWAG-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.90
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-3-yl 1-naphthalen-1-ylcyclobutane-1-carboxylate

1-azabicyclo[2.2.2]octan-3-yl 1-naphthalen-1-ylcyclobutane-1-carboxylate (PubChem CID 23294964) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 1-naphthalen-1-ylcyclobutane-1-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 1-naphthalen-1-ylcyclobutane-1-carboxylate
PubChem CID23294964
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 1-naphthalen-1-ylcyclobutane-1-carboxylate
SMILESO=C(OC1CN2CCC1CC2)C1(c2cccc3ccccc23)CCC1
InChIInChI=1S/C22H25NO2/c24-21(25-20-15-23-13-9-17(20)10-14-23)22(11-4-12-22)19-8-3-6-16-5-1-2-7-18(16)19/h1-3,5-8,17,20H,4,9-15H2
InChIKeyAASYERFRIVTWAG-UHFFFAOYSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.90
H-Bond Donors ≤ 50
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 1-naphthalen-1-ylcyclobutane-1-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 1-naphthalen-1-ylcyclobutane-1-carboxylate (CID 23294964) is 1-azabicyclo[2.2.2]octan-3-yl 1-naphthalen-1-ylcyclobutane-1-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 1-naphthalen-1-ylcyclobutane-1-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 1-naphthalen-1-ylcyclobutane-1-carboxylate is O=C(OC1CN2CCC1CC2)C1(c2cccc3ccccc23)CCC1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 1-naphthalen-1-ylcyclobutane-1-carboxylate?
The InChIKey is AASYERFRIVTWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c24-21(25-20-15-23-13-9-17(20)10-14-23)22(11-4-12-22)19-8-3-6-16-5-1-2-7-18(16)19/h1-3,5-8,17,20H,4,9-15H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 1-naphthalen-1-ylcyclobutane-1-carboxylate?
1-azabicyclo[2.2.2]octan-3-yl 1-naphthalen-1-ylcyclobutane-1-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 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 1-naphthalen-1-ylcyclobutane-1-carboxylate is sourced from PubChem (CID 23294964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).