tert-butyl 3-(9-methyl-9-azabicyclo[3.3.1]non-2-en-3-yl)benzoate

C20H27NO2 — CID 171972602

IUPACtert-butyl 3-(9-methyl-9-azabicyclo[3.3.1]non-2-en-3-yl)benzoate
SMILESCN1C2C=C(c3cccc(C(=O)OC(C)(C)C)c3)CC1CCC2
InChIInChI=1S/C20H27NO2/c1-20(2,3)23-19(22)15-8-5-7-14(11-15)16-12-17-9-6-10-18(13-16)21(17)4/h5,7-8,11-12,17-18H,6,9-10,13H2,1-4H3
InChIKeySLBSECKUOIWDLO-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.28
Rot. Bonds2

About tert-butyl 3-(9-methyl-9-azabicyclo[3.3.1]non-2-en-3-yl)benzoate

tert-butyl 3-(9-methyl-9-azabicyclo[3.3.1]non-2-en-3-yl)benzoate (PubChem CID 171972602) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl 3-(9-methyl-9-azabicyclo[3.3.1]non-2-en-3-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-(9-methyl-9-azabicyclo[3.3.1]non-2-en-3-yl)benzoate
PubChem CID171972602
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Nametert-butyl 3-(9-methyl-9-azabicyclo[3.3.1]non-2-en-3-yl)benzoate
SMILESCN1C2C=C(c3cccc(C(=O)OC(C)(C)C)c3)CC1CCC2
InChIInChI=1S/C20H27NO2/c1-20(2,3)23-19(22)15-8-5-7-14(11-15)16-12-17-9-6-10-18(13-16)21(17)4/h5,7-8,11-12,17-18H,6,9-10,13H2,1-4H3
InChIKeySLBSECKUOIWDLO-UHFFFAOYSA-N
XLogP4.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoate
CID 171972474
tert-butyl 3-(3-propan-2-ylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970590
tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972526
tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl 3-(3-nitrophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970763
tert-butyl 3-[3-(1,3-dioxolan-2-yl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969306
tert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973422
3-[2,6-di(propan-2-yl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
CID 171973555
3-[3-fluoro-4-(trifluoromethoxy)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
CID 171973454
3-(2,6-dimethoxyphenyl)-9-methyl-9-azabicyclo[3.3.1]non-2-ene
CID 171975182
9-methyl-3-(4-pyridin-2-ylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171973283
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-9-azabicyclo[3.3.1]non-2-ene
CID 171974636

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(9-methyl-9-azabicyclo[3.3.1]non-2-en-3-yl)benzoate?
The IUPAC name of tert-butyl 3-(9-methyl-9-azabicyclo[3.3.1]non-2-en-3-yl)benzoate (CID 171972602) is tert-butyl 3-(9-methyl-9-azabicyclo[3.3.1]non-2-en-3-yl)benzoate.
What is the SMILES notation for tert-butyl 3-(9-methyl-9-azabicyclo[3.3.1]non-2-en-3-yl)benzoate?
The canonical SMILES for tert-butyl 3-(9-methyl-9-azabicyclo[3.3.1]non-2-en-3-yl)benzoate is CN1C2C=C(c3cccc(C(=O)OC(C)(C)C)c3)CC1CCC2.
What is the InChIKey of tert-butyl 3-(9-methyl-9-azabicyclo[3.3.1]non-2-en-3-yl)benzoate?
The InChIKey is SLBSECKUOIWDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-20(2,3)23-19(22)15-8-5-7-14(11-15)16-12-17-9-6-10-18(13-16)21(17)4/h5,7-8,11-12,17-18H,6,9-10,13H2,1-4H3.
What are the key properties of tert-butyl 3-(9-methyl-9-azabicyclo[3.3.1]non-2-en-3-yl)benzoate?
tert-butyl 3-(9-methyl-9-azabicyclo[3.3.1]non-2-en-3-yl)benzoate has a molecular weight of 313.44 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(9-methyl-9-azabicyclo[3.3.1]non-2-en-3-yl)benzoate is sourced from PubChem (CID 171972602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).