benzyl 3-(2-methyl-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C21H22N2O2 — CID 171971284

IUPACbenzyl 3-(2-methyl-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCc1cc(C2=CC3CCC(C2)N3C(=O)OCc2ccccc2)ccn1
InChIInChI=1S/C21H22N2O2/c1-15-11-17(9-10-22-15)18-12-19-7-8-20(13-18)23(19)21(24)25-14-16-5-3-2-4-6-16/h2-6,9-12,19-20H,7-8,13-14H2,1H3
InChIKeyHXJYVOSJFZFHPE-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.35
Rot. Bonds3

About benzyl 3-(2-methyl-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

benzyl 3-(2-methyl-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171971284) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is benzyl 3-(2-methyl-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2-methyl-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171971284
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Namebenzyl 3-(2-methyl-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCc1cc(C2=CC3CCC(C2)N3C(=O)OCc2ccccc2)ccn1
InChIInChI=1S/C21H22N2O2/c1-15-11-17(9-10-22-15)18-12-19-7-8-20(13-18)23(19)21(24)25-14-16-5-3-2-4-6-16/h2-6,9-12,19-20H,7-8,13-14H2,1H3
InChIKeyHXJYVOSJFZFHPE-UHFFFAOYSA-N
XLogP4.35
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-[2-(trifluoromethyl)-4-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968433
benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967595
benzyl 3-(5-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971294
benzyl 3-(3-acetylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969087
benzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968651
benzyl 3-(6-methylpyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970883
benzyl 3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971422
benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969772
benzyl 3-(3-methylsulfanylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969693
benzyl 3-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971271
benzyl 3-(5-formylthiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970922
benzyl 3-(5-methylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971587

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-methyl-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-(2-methyl-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171971284) is benzyl 3-(2-methyl-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-(2-methyl-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-(2-methyl-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is Cc1cc(C2=CC3CCC(C2)N3C(=O)OCc2ccccc2)ccn1.
What is the InChIKey of benzyl 3-(2-methyl-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is HXJYVOSJFZFHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-15-11-17(9-10-22-15)18-12-19-7-8-20(13-18)23(19)21(24)25-14-16-5-3-2-4-6-16/h2-6,9-12,19-20H,7-8,13-14H2,1H3.
What are the key properties of benzyl 3-(2-methyl-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-(2-methyl-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-methyl-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171971284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).