tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C19H26N2O2 — CID 171972695

IUPACtert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCc1ccc(C2=CC3CCCC(C2)N3C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C19H26N2O2/c1-13-8-9-14(12-20-13)15-10-16-6-5-7-17(11-15)21(16)18(22)23-19(2,3)4/h8-10,12,16-17H,5-7,11H2,1-4H3
InChIKeyYXYQREXSDGKMMI-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.34
Rot. Bonds1

About tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171972695) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171972695
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Nametert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCc1ccc(C2=CC3CCCC(C2)N3C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C19H26N2O2/c1-13-8-9-14(12-20-13)15-10-16-6-5-7-17(11-15)21(16)18(22)23-19(2,3)4/h8-10,12,16-17H,5-7,11H2,1-4H3
InChIKeyYXYQREXSDGKMMI-UHFFFAOYSA-N
XLogP4.34
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972645
tert-butyl 3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969463
tert-butyl 3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968912
tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972526
tert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973380
tert-butyl 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969883
tert-butyl 3-(2-chloro-3-fluoro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972273
tert-butyl 3-(3-propan-2-ylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970590
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-(hydroxymethyl)-4-methoxyphenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970313
tert-butyl 3-(9H-fluoren-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967728
tert-butyl 3-(1-tert-butylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971926

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171972695) is tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is Cc1ccc(C2=CC3CCCC(C2)N3C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is YXYQREXSDGKMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-13-8-9-14(12-20-13)15-10-16-6-5-7-17(11-15)21(16)18(22)23-19(2,3)4/h8-10,12,16-17H,5-7,11H2,1-4H3.
What are the key properties of tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 314.43 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171972695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).