benzyl 3-hydroxy-3-(6-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H24N2O3 — CID 171964525

IUPACbenzyl 3-hydroxy-3-(6-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1ccc(C2(O)CC3CCC(C2)N3C(=O)OCc2ccccc2)cn1
InChIInChI=1S/C21H24N2O3/c1-15-7-8-17(13-22-15)21(25)11-18-9-10-19(12-21)23(18)20(24)26-14-16-5-3-2-4-6-16/h2-8,13,18-19,25H,9-12,14H2,1H3
InChIKeySOPPHZHFXZUXEH-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.54
Rot. Bonds3

About benzyl 3-hydroxy-3-(6-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-hydroxy-3-(6-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171964525) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is benzyl 3-hydroxy-3-(6-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-3-(6-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171964525
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namebenzyl 3-hydroxy-3-(6-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1ccc(C2(O)CC3CCC(C2)N3C(=O)OCc2ccccc2)cn1
InChIInChI=1S/C21H24N2O3/c1-15-7-8-17(13-22-15)21(25)11-18-9-10-19(12-21)23(18)20(24)26-14-16-5-3-2-4-6-16/h2-8,13,18-19,25H,9-12,14H2,1H3
InChIKeySOPPHZHFXZUXEH-UHFFFAOYSA-N
XLogP3.54
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-[6-(dimethylamino)-3-pyridinyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961056
benzyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171951838
benzyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959111
benzyl 3-hydroxy-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962074
benzyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961414
benzyl 3-hydroxy-3-(5-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964585
benzyl 3-hydroxy-3-(3-methoxy-5-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961217
benzyl 3-hydroxy-3-(3-methoxy-4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961242
benzyl 3-hydroxy-3-(1-methylindazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956361
benzyl 3-hydroxy-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171965013
benzyl 3-(3-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958647
benzyl 3-hydroxy-3-imidazo[1,2-a]pyridin-6-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959973

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-3-(6-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-hydroxy-3-(6-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171964525) is benzyl 3-hydroxy-3-(6-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-hydroxy-3-(6-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-hydroxy-3-(6-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1ccc(C2(O)CC3CCC(C2)N3C(=O)OCc2ccccc2)cn1.
What is the InChIKey of benzyl 3-hydroxy-3-(6-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is SOPPHZHFXZUXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-15-7-8-17(13-22-15)21(25)11-18-9-10-19(12-21)23(18)20(24)26-14-16-5-3-2-4-6-16/h2-8,13,18-19,25H,9-12,14H2,1H3.
What are the key properties of benzyl 3-hydroxy-3-(6-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-hydroxy-3-(6-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-3-(6-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171964525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).