1-azabicyclo[2.2.2]octan-3-yl 2,2-diphenylpentanoate

C24H29NO2 — CID 3071149

IUPAC1-azabicyclo[2.2.2]octan-3-yl 2,2-diphenylpentanoate
SMILESCCCC(C(=O)OC1CN2CCC1CC2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29NO2/c1-2-15-24(20-9-5-3-6-10-20,21-11-7-4-8-12-21)23(26)27-22-18-25-16-13-19(22)14-17-25/h3-12,19,22H,2,13-18H2,1H3
InChIKeyVFFFDVTXOZYRIT-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.41
Rot. Bonds6

About 1-azabicyclo[2.2.2]octan-3-yl 2,2-diphenylpentanoate

1-azabicyclo[2.2.2]octan-3-yl 2,2-diphenylpentanoate (PubChem CID 3071149) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 2,2-diphenylpentanoate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 2,2-diphenylpentanoate
PubChem CID3071149
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 2,2-diphenylpentanoate
SMILESCCCC(C(=O)OC1CN2CCC1CC2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29NO2/c1-2-15-24(20-9-5-3-6-10-20,21-11-7-4-8-12-21)23(26)27-22-18-25-16-13-19(22)14-17-25/h3-12,19,22H,2,13-18H2,1H3
InChIKeyVFFFDVTXOZYRIT-UHFFFAOYSA-N
XLogP4.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.41
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 2,2-diphenylpentanoate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2,2-diphenylpentanoate (CID 3071149) is 1-azabicyclo[2.2.2]octan-3-yl 2,2-diphenylpentanoate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 2,2-diphenylpentanoate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 2,2-diphenylpentanoate is CCCC(C(=O)OC1CN2CCC1CC2)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 2,2-diphenylpentanoate?
The InChIKey is VFFFDVTXOZYRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO2/c1-2-15-24(20-9-5-3-6-10-20,21-11-7-4-8-12-21)23(26)27-22-18-25-16-13-19(22)14-17-25/h3-12,19,22H,2,13-18H2,1H3.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 2,2-diphenylpentanoate?
1-azabicyclo[2.2.2]octan-3-yl 2,2-diphenylpentanoate has a molecular weight of 363.50 g/mol, XLogP of 4.41, 6 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 2,2-diphenylpentanoate is sourced from PubChem (CID 3071149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).