tert-butyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate

C17H23N3O2 — CID 70182004

IUPACtert-butyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC=C(c3cncnc3)C1CC2
InChIInChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-13-5-4-6-14(15(20)8-7-13)12-9-18-11-19-10-12/h6,9-11,13,15H,4-5,7-8H2,1-3H3
InChIKeyUNWRGQLBZCOERF-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.42
Rot. Bonds1

About tert-butyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate

tert-butyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate (PubChem CID 70182004) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
PubChem CID70182004
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Nametert-butyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC=C(c3cncnc3)C1CC2
InChIInChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-13-5-4-6-14(15(20)8-7-13)12-9-18-11-19-10-12/h6,9-11,13,15H,4-5,7-8H2,1-3H3
InChIKeyUNWRGQLBZCOERF-UHFFFAOYSA-N
XLogP3.42
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate (CID 70182004) is tert-butyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2CCC=C(c3cncnc3)C1CC2.
What is the InChIKey of tert-butyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The InChIKey is UNWRGQLBZCOERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-13-5-4-6-14(15(20)8-7-13)12-9-18-11-19-10-12/h6,9-11,13,15H,4-5,7-8H2,1-3H3.
What are the key properties of tert-butyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
tert-butyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 70182004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).