tert-butyl 7-(2-cyanopyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C18H22N4O4 — CID 171943393

IUPACtert-butyl 7-(2-cyanopyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1cnc(C#N)nc1)C2
InChIInChI=1S/C18H22N4O4/c1-18(2,3)26-17(24)22-13-4-11(5-14(22)10-25-9-13)16(23)12-7-20-15(6-19)21-8-12/h7-8,11,13-14H,4-5,9-10H2,1-3H3
InChIKeyQVOLFCNBLWUYKB-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.95
Rot. Bonds2

About tert-butyl 7-(2-cyanopyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-(2-cyanopyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171943393) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is tert-butyl 7-(2-cyanopyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(2-cyanopyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171943393
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Nametert-butyl 7-(2-cyanopyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1cnc(C#N)nc1)C2
InChIInChI=1S/C18H22N4O4/c1-18(2,3)26-17(24)22-13-4-11(5-14(22)10-25-9-13)16(23)12-7-20-15(6-19)21-8-12/h7-8,11,13-14H,4-5,9-10H2,1-3H3
InChIKeyQVOLFCNBLWUYKB-UHFFFAOYSA-N
XLogP1.95
TPSA105.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2-cyanopyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-(2-cyanopyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171943393) is tert-butyl 7-(2-cyanopyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(2-cyanopyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-(2-cyanopyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1cnc(C#N)nc1)C2.
What is the InChIKey of tert-butyl 7-(2-cyanopyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is QVOLFCNBLWUYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-18(2,3)26-17(24)22-13-4-11(5-14(22)10-25-9-13)16(23)12-7-20-15(6-19)21-8-12/h7-8,11,13-14H,4-5,9-10H2,1-3H3.
What are the key properties of tert-butyl 7-(2-cyanopyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-(2-cyanopyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 358.40 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-cyanopyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171943393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).