benzyl 3-(5-cyano-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H21N3O3 — CID 171958340

IUPACbenzyl 3-(5-cyano-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESN#Cc1cncc(C2(O)CC3CCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H21N3O3/c22-11-16-8-17(13-23-12-16)21(26)9-18-6-7-19(10-21)24(18)20(25)27-14-15-4-2-1-3-5-15/h1-5,8,12-13,18-19,26H,6-7,9-10,14H2
InChIKeyKZLBSQSGCAZDPY-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.10
Rot. Bonds3

About benzyl 3-(5-cyano-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-(5-cyano-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171958340) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is benzyl 3-(5-cyano-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(5-cyano-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171958340
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Namebenzyl 3-(5-cyano-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESN#Cc1cncc(C2(O)CC3CCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H21N3O3/c22-11-16-8-17(13-23-12-16)21(26)9-18-6-7-19(10-21)24(18)20(25)27-14-15-4-2-1-3-5-15/h1-5,8,12-13,18-19,26H,6-7,9-10,14H2
InChIKeyKZLBSQSGCAZDPY-UHFFFAOYSA-N
XLogP3.10
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171951838
benzyl 3-hydroxy-3-(5-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964585
benzyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956680
benzyl 3-hydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954525
benzyl 7-(3-cyano-5-fluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960865
benzyl 3-hydroxy-3-(6-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964525
benzyl 3-(3-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958647
benzyl 3-hydroxy-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962074
benzyl 3-hydroxy-3-(1-methylindazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956361
benzyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959111
benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956442
benzyl 3-hydroxy-3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962455

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(5-cyano-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-(5-cyano-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171958340) is benzyl 3-(5-cyano-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-(5-cyano-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-(5-cyano-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is N#Cc1cncc(C2(O)CC3CCC(C2)N3C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-(5-cyano-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is KZLBSQSGCAZDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c22-11-16-8-17(13-23-12-16)21(26)9-18-6-7-19(10-21)24(18)20(25)27-14-15-4-2-1-3-5-15/h1-5,8,12-13,18-19,26H,6-7,9-10,14H2.
What are the key properties of benzyl 3-(5-cyano-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-(5-cyano-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 363.42 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(5-cyano-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171958340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).