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

C17H23N3O4 — CID 171937622

IUPACtert-butyl 7-(pyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1cncnc1)C2
InChIInChI=1S/C17H23N3O4/c1-17(2,3)24-16(22)20-13-4-11(5-14(20)9-23-8-13)15(21)12-6-18-10-19-7-12/h6-7,10-11,13-14H,4-5,8-9H2,1-3H3
InChIKeyXWCITBVWIZTGJR-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.07
Rot. Bonds2

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

tert-butyl 7-(pyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171937622) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is tert-butyl 7-(pyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(pyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171937622
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Nametert-butyl 7-(pyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1cncnc1)C2
InChIInChI=1S/C17H23N3O4/c1-17(2,3)24-16(22)20-13-4-11(5-14(20)9-23-8-13)15(21)12-6-18-10-19-7-12/h6-7,10-11,13-14H,4-5,8-9H2,1-3H3
InChIKeyXWCITBVWIZTGJR-UHFFFAOYSA-N
XLogP2.07
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(pyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-(pyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171937622) is tert-butyl 7-(pyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(pyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-(pyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1cncnc1)C2.
What is the InChIKey of tert-butyl 7-(pyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is XWCITBVWIZTGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-17(2,3)24-16(22)20-13-4-11(5-14(20)9-23-8-13)15(21)12-6-18-10-19-7-12/h6-7,10-11,13-14H,4-5,8-9H2,1-3H3.
What are the key properties of tert-butyl 7-(pyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-(pyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(pyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171937622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).