(1R,5R,6R)-8-benzoyl-2-pyridin-3-yl-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid

C20H18N2O3 — CID 97289912

IUPAC(1R,5R,6R)-8-benzoyl-2-pyridin-3-yl-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2C(c3cccnc3)=CC[C@H]1N2C(=O)c1ccccc1
InChIInChI=1S/C20H18N2O3/c23-19(13-5-2-1-3-6-13)22-17-9-8-15(14-7-4-10-21-12-14)18(22)11-16(17)20(24)25/h1-8,10,12,16-18H,9,11H2,(H,24,25)/t16-,17-,18-/m1/s1
InChIKeyBSSDKXJANAMJIC-KZNAEPCWSA-N
MW334.38 g/mol
LogP2.85
Rot. Bonds3

About (1R,5R,6R)-8-benzoyl-2-pyridin-3-yl-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid

(1R,5R,6R)-8-benzoyl-2-pyridin-3-yl-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid (PubChem CID 97289912) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is (1R,5R,6R)-8-benzoyl-2-pyridin-3-yl-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5R,6R)-8-benzoyl-2-pyridin-3-yl-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid
PubChem CID97289912
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name(1R,5R,6R)-8-benzoyl-2-pyridin-3-yl-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2C(c3cccnc3)=CC[C@H]1N2C(=O)c1ccccc1
InChIInChI=1S/C20H18N2O3/c23-19(13-5-2-1-3-6-13)22-17-9-8-15(14-7-4-10-21-12-14)18(22)11-16(17)20(24)25/h1-8,10,12,16-18H,9,11H2,(H,24,25)/t16-,17-,18-/m1/s1
InChIKeyBSSDKXJANAMJIC-KZNAEPCWSA-N
XLogP2.85
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,5R,6R)-8-benzoyl-2-pyridin-3-yl-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-8-benzoyl-2-pyridin-3-yl-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid?
The IUPAC name of (1R,5R,6R)-8-benzoyl-2-pyridin-3-yl-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid (CID 97289912) is (1R,5R,6R)-8-benzoyl-2-pyridin-3-yl-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid.
What is the SMILES notation for (1R,5R,6R)-8-benzoyl-2-pyridin-3-yl-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid?
The canonical SMILES for (1R,5R,6R)-8-benzoyl-2-pyridin-3-yl-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid is O=C(O)[C@@H]1C[C@@H]2C(c3cccnc3)=CC[C@H]1N2C(=O)c1ccccc1.
What is the InChIKey of (1R,5R,6R)-8-benzoyl-2-pyridin-3-yl-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid?
The InChIKey is BSSDKXJANAMJIC-KZNAEPCWSA-N. The full InChI is InChI=1S/C20H18N2O3/c23-19(13-5-2-1-3-6-13)22-17-9-8-15(14-7-4-10-21-12-14)18(22)11-16(17)20(24)25/h1-8,10,12,16-18H,9,11H2,(H,24,25)/t16-,17-,18-/m1/s1.
What are the key properties of (1R,5R,6R)-8-benzoyl-2-pyridin-3-yl-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid?
(1R,5R,6R)-8-benzoyl-2-pyridin-3-yl-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid has a molecular weight of 334.38 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R)-8-benzoyl-2-pyridin-3-yl-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid is sourced from PubChem (CID 97289912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).