tert-butyl 7-(pyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C19H24N4O4 — CID 171945608

IUPACtert-butyl 7-(pyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1cnc3ccnn3c1)C2
InChIInChI=1S/C19H24N4O4/c1-19(2,3)27-18(25)23-14-6-12(7-15(23)11-26-10-14)17(24)13-8-20-16-4-5-21-22(16)9-13/h4-5,8-9,12,14-15H,6-7,10-11H2,1-3H3
InChIKeyHGXFAEUPYLKOKS-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.33
Rot. Bonds2

About tert-butyl 7-(pyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-(pyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171945608) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is tert-butyl 7-(pyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(pyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171945608
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Nametert-butyl 7-(pyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1cnc3ccnn3c1)C2
InChIInChI=1S/C19H24N4O4/c1-19(2,3)27-18(25)23-14-6-12(7-15(23)11-26-10-14)17(24)13-8-20-16-4-5-21-22(16)9-13/h4-5,8-9,12,14-15H,6-7,10-11H2,1-3H3
InChIKeyHGXFAEUPYLKOKS-UHFFFAOYSA-N
XLogP2.33
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(pyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-(pyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171945608) is tert-butyl 7-(pyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(pyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-(pyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1cnc3ccnn3c1)C2.
What is the InChIKey of tert-butyl 7-(pyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is HGXFAEUPYLKOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-19(2,3)27-18(25)23-14-6-12(7-15(23)11-26-10-14)17(24)13-8-20-16-4-5-21-22(16)9-13/h4-5,8-9,12,14-15H,6-7,10-11H2,1-3H3.
What are the key properties of tert-butyl 7-(pyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-(pyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 372.43 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(pyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171945608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).