tert-butyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C19H26N2O2 — CID 171972710

IUPACtert-butyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(Cc3ccncc3)CC1CCC2
InChIInChI=1S/C19H26N2O2/c1-19(2,3)23-18(22)21-16-5-4-6-17(21)13-15(12-16)11-14-7-9-20-10-8-14/h7-10,12,16-17H,4-6,11,13H2,1-3H3
InChIKeyNBBYKKUHSSLTCY-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.11
Rot. Bonds2

About tert-butyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

tert-butyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171972710) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is tert-butyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171972710
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Nametert-butyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(Cc3ccncc3)CC1CCC2
InChIInChI=1S/C19H26N2O2/c1-19(2,3)23-18(22)21-16-5-4-6-17(21)13-15(12-16)11-14-7-9-20-10-8-14/h7-10,12,16-17H,4-6,11,13H2,1-3H3
InChIKeyNBBYKKUHSSLTCY-UHFFFAOYSA-N
XLogP4.11
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 7-(pyridin-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972658
tert-butyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968533
9H-fluoren-9-ylmethyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966953
tert-butyl 3-(3,3-dimethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973129
tert-butyl 3-(cyclopentylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973508
tert-butyl 3-[(2,3-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970592
tert-butyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970559
tert-butyl 3-[2-(2-methoxyethoxy)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973101
tert-butyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969488
tert-butyl 3-cyclohexyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973506
tert-butyl 3-[(3-fluoro-4-methylphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972107
tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970388

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171972710) is tert-butyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(Cc3ccncc3)CC1CCC2.
What is the InChIKey of tert-butyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is NBBYKKUHSSLTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-19(2,3)23-18(22)21-16-5-4-6-17(21)13-15(12-16)11-14-7-9-20-10-8-14/h7-10,12,16-17H,4-6,11,13H2,1-3H3.
What are the key properties of tert-butyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
tert-butyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 314.43 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171972710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).