benzyl 3-(2-cyano-5-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C23H22N2O2 — CID 171969438

IUPACbenzyl 3-(2-cyano-5-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCc1ccc(C#N)c(C2=CC3CCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H22N2O2/c1-16-7-8-18(14-24)22(11-16)19-12-20-9-10-21(13-19)25(20)23(26)27-15-17-5-3-2-4-6-17/h2-8,11-12,20-21H,9-10,13,15H2,1H3
InChIKeyHPZPHSKVKMFYDU-UHFFFAOYSA-N
MW358.44 g/mol
LogP4.82
Rot. Bonds3

About benzyl 3-(2-cyano-5-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

benzyl 3-(2-cyano-5-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171969438) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is benzyl 3-(2-cyano-5-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2-cyano-5-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171969438
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Namebenzyl 3-(2-cyano-5-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCc1ccc(C#N)c(C2=CC3CCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H22N2O2/c1-16-7-8-18(14-24)22(11-16)19-12-20-9-10-21(13-19)25(20)23(26)27-15-17-5-3-2-4-6-17/h2-8,11-12,20-21H,9-10,13,15H2,1H3
InChIKeyHPZPHSKVKMFYDU-UHFFFAOYSA-N
XLogP4.82
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(2-cyano-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969395
benzyl 3-(3-cyano-2-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969404
benzyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969768
benzyl 3-(5-methylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971587
benzyl 3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967107
benzyl 3-(2-methyl-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971284
benzyl 3-(5-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971294
benzyl 3-(4-cyano-2,6-dimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968072
benzyl 3-(2,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969728
benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967595
benzyl 3-(6-methylpyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970883
benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969772

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-cyano-5-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-(2-cyano-5-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171969438) is benzyl 3-(2-cyano-5-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-(2-cyano-5-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-(2-cyano-5-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is Cc1ccc(C#N)c(C2=CC3CCC(C2)N3C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-(2-cyano-5-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is HPZPHSKVKMFYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-16-7-8-18(14-24)22(11-16)19-12-20-9-10-21(13-19)25(20)23(26)27-15-17-5-3-2-4-6-17/h2-8,11-12,20-21H,9-10,13,15H2,1H3.
What are the key properties of benzyl 3-(2-cyano-5-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-(2-cyano-5-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-cyano-5-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171969438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).