benzyl 3-but-2-en-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C19H23NO2 — CID 171973516

IUPACbenzyl 3-but-2-en-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC=C(C)C1=CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C19H23NO2/c1-3-14(2)16-11-17-9-10-18(12-16)20(17)19(21)22-13-15-7-5-4-6-8-15/h3-8,11,17-18H,9-10,12-13H2,1-2H3
InChIKeySBQQTQACBHIMBB-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.45
Rot. Bonds3

About benzyl 3-but-2-en-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

benzyl 3-but-2-en-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171973516) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is benzyl 3-but-2-en-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-but-2-en-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171973516
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Namebenzyl 3-but-2-en-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC=C(C)C1=CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C19H23NO2/c1-3-14(2)16-11-17-9-10-18(12-16)20(17)19(21)22-13-15-7-5-4-6-8-15/h3-8,11,17-18H,9-10,12-13H2,1-2H3
InChIKeySBQQTQACBHIMBB-UHFFFAOYSA-N
XLogP4.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 3-(3-methylbut-2-en-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972193
benzyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969768
benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969772
benzyl 3-(6-methylpyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970883
benzyl 3-(2-ethylbutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972181
benzyl 3-(3-acetylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969087
benzyl 3-(5-acetylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969548
benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967595
benzyl 3-(5-methylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971587
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
benzyl 3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971422
benzyl 3-(2-cyanoethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973603

Frequently Asked Questions

What is the IUPAC name of benzyl 3-but-2-en-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-but-2-en-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171973516) is benzyl 3-but-2-en-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-but-2-en-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-but-2-en-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC=C(C)C1=CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-but-2-en-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is SBQQTQACBHIMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-3-14(2)16-11-17-9-10-18(12-16)20(17)19(21)22-13-15-7-5-4-6-8-15/h3-8,11,17-18H,9-10,12-13H2,1-2H3.
What are the key properties of benzyl 3-but-2-en-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-but-2-en-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-but-2-en-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171973516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).