(6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) benzoate

C31H33NO2 — CID 24829285

IUPAC(6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) benzoate
SMILESO=C(OC1CC2(N3CCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2)c1ccccc1
InChIInChI=1S/C31H33NO2/c33-30(25-16-8-3-9-17-25)34-28-22-31(32-18-10-11-19-32)20-26(23-12-4-1-5-13-23)29(28)27(21-31)24-14-6-2-7-15-24/h1-9,12-17,26-29H,10-11,18-22H2
InChIKeyBMZOOBUXYUNXTL-UHFFFAOYSA-N
MW451.61 g/mol
LogP6.43
Rot. Bonds5

About (6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) benzoate

(6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) benzoate (PubChem CID 24829285) has the molecular formula C31H33NO2 and a molecular weight of 451.61 g/mol. Its IUPAC name is (6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) benzoate.

Molecular Properties

Compound Name(6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) benzoate
PubChem CID24829285
Molecular FormulaC31H33NO2
Molecular Weight451.61 g/mol
Exact Mass451.25
IUPAC Name(6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) benzoate
SMILESO=C(OC1CC2(N3CCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2)c1ccccc1
InChIInChI=1S/C31H33NO2/c33-30(25-16-8-3-9-17-25)34-28-22-31(32-18-10-11-19-32)20-26(23-12-4-1-5-13-23)29(28)27(21-31)24-14-6-2-7-15-24/h1-9,12-17,26-29H,10-11,18-22H2
InChIKeyBMZOOBUXYUNXTL-UHFFFAOYSA-N
XLogP6.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) benzoate?
The IUPAC name of (6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) benzoate (CID 24829285) is (6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) benzoate.
What is the SMILES notation for (6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) benzoate?
The canonical SMILES for (6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) benzoate is O=C(OC1CC2(N3CCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2)c1ccccc1.
What is the InChIKey of (6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) benzoate?
The InChIKey is BMZOOBUXYUNXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO2/c33-30(25-16-8-3-9-17-25)34-28-22-31(32-18-10-11-19-32)20-26(23-12-4-1-5-13-23)29(28)27(21-31)24-14-6-2-7-15-24/h1-9,12-17,26-29H,10-11,18-22H2.
What are the key properties of (6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) benzoate?
(6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) benzoate has a molecular weight of 451.61 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) benzoate is sourced from PubChem (CID 24829285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).