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

C18H25N3O5 — CID 171943915

IUPACtert-butyl 7-(2-methoxypyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1ncc(C(=O)C2CC3COCC(C2)N3C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C18H25N3O5/c1-18(2,3)26-17(23)21-13-5-11(6-14(21)10-25-9-13)15(22)12-7-19-16(24-4)20-8-12/h7-8,11,13-14H,5-6,9-10H2,1-4H3
InChIKeyZNDORZKNDMRTRV-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.08
Rot. Bonds3

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

tert-butyl 7-(2-methoxypyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171943915) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is tert-butyl 7-(2-methoxypyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(2-methoxypyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171943915
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Nametert-butyl 7-(2-methoxypyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1ncc(C(=O)C2CC3COCC(C2)N3C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C18H25N3O5/c1-18(2,3)26-17(23)21-13-5-11(6-14(21)10-25-9-13)15(22)12-7-19-16(24-4)20-8-12/h7-8,11,13-14H,5-6,9-10H2,1-4H3
InChIKeyZNDORZKNDMRTRV-UHFFFAOYSA-N
XLogP2.08
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.08
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-methoxypyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-(2-methoxypyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171943915) is tert-butyl 7-(2-methoxypyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(2-methoxypyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-(2-methoxypyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1ncc(C(=O)C2CC3COCC(C2)N3C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl 7-(2-methoxypyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is ZNDORZKNDMRTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-18(2,3)26-17(23)21-13-5-11(6-14(21)10-25-9-13)15(22)12-7-19-16(24-4)20-8-12/h7-8,11,13-14H,5-6,9-10H2,1-4H3.
What are the key properties of tert-butyl 7-(2-methoxypyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-(2-methoxypyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-methoxypyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171943915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).