tert-butyl 7-(pyridin-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C18H24N2O3 — CID 171972658

IUPACtert-butyl 7-(pyridin-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(Cc3ccncc3)CC1COC2
InChIInChI=1S/C18H24N2O3/c1-18(2,3)23-17(21)20-15-9-14(10-16(20)12-22-11-15)8-13-4-6-19-7-5-13/h4-7,9,15-16H,8,10-12H2,1-3H3
InChIKeyGKDMSVVCKJGAPT-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.96
Rot. Bonds2

About tert-butyl 7-(pyridin-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl 7-(pyridin-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171972658) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl 7-(pyridin-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(pyridin-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171972658
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nametert-butyl 7-(pyridin-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(Cc3ccncc3)CC1COC2
InChIInChI=1S/C18H24N2O3/c1-18(2,3)23-17(21)20-15-9-14(10-16(20)12-22-11-15)8-13-4-6-19-7-5-13/h4-7,9,15-16H,8,10-12H2,1-3H3
InChIKeyGKDMSVVCKJGAPT-UHFFFAOYSA-N
XLogP2.96
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 7-(pyridin-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972710
tert-butyl 7-[(2,3-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970482
tert-butyl 7-(cyclopentylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973410
tert-butyl 7-(oxetan-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171975221
tert-butyl 7-(2-phenoxyethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970644
tert-butyl 7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968905
tert-butyl 7-(1H-pyrazol-5-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973724
tert-butyl 7-[4-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970346
tert-butyl 7-[2-(2-ethoxyphenoxy)ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968527
tert-butyl 7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970184
tert-butyl 7-thiophen-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973740
tert-butyl 7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972645

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(pyridin-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-(pyridin-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171972658) is tert-butyl 7-(pyridin-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(pyridin-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-(pyridin-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(Cc3ccncc3)CC1COC2.
What is the InChIKey of tert-butyl 7-(pyridin-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is GKDMSVVCKJGAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-18(2,3)23-17(21)20-15-9-14(10-16(20)12-22-11-15)8-13-4-6-19-7-5-13/h4-7,9,15-16H,8,10-12H2,1-3H3.
What are the key properties of tert-butyl 7-(pyridin-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-(pyridin-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(pyridin-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171972658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).