tert-butyl 2-(5-methoxypyrimidine-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate

C17H24N4O5 — CID 131684259

IUPACtert-butyl 2-(5-methoxypyrimidine-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate
SMILESCOc1cnc(C(=O)N2CC3(CN(C(=O)OC(C)(C)C)CCO3)C2)nc1
InChIInChI=1S/C17H24N4O5/c1-16(2,3)26-15(23)20-5-6-25-17(9-20)10-21(11-17)14(22)13-18-7-12(24-4)8-19-13/h7-8H,5-6,9-11H2,1-4H3
InChIKeyOKPLAWKVHHINRM-UHFFFAOYSA-N
MW364.40 g/mol
LogP0.95
Rot. Bonds2

About tert-butyl 2-(5-methoxypyrimidine-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate

tert-butyl 2-(5-methoxypyrimidine-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate (PubChem CID 131684259) has the molecular formula C17H24N4O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is tert-butyl 2-(5-methoxypyrimidine-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-methoxypyrimidine-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate
PubChem CID131684259
Molecular FormulaC17H24N4O5
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Nametert-butyl 2-(5-methoxypyrimidine-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate
SMILESCOc1cnc(C(=O)N2CC3(CN(C(=O)OC(C)(C)C)CCO3)C2)nc1
InChIInChI=1S/C17H24N4O5/c1-16(2,3)26-15(23)20-5-6-25-17(9-20)10-21(11-17)14(22)13-18-7-12(24-4)8-19-13/h7-8H,5-6,9-11H2,1-4H3
InChIKeyOKPLAWKVHHINRM-UHFFFAOYSA-N
XLogP0.95
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-methoxypyrimidine-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate?
The IUPAC name of tert-butyl 2-(5-methoxypyrimidine-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate (CID 131684259) is tert-butyl 2-(5-methoxypyrimidine-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-methoxypyrimidine-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate?
The canonical SMILES for tert-butyl 2-(5-methoxypyrimidine-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate is COc1cnc(C(=O)N2CC3(CN(C(=O)OC(C)(C)C)CCO3)C2)nc1.
What is the InChIKey of tert-butyl 2-(5-methoxypyrimidine-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate?
The InChIKey is OKPLAWKVHHINRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5/c1-16(2,3)26-15(23)20-5-6-25-17(9-20)10-21(11-17)14(22)13-18-7-12(24-4)8-19-13/h7-8H,5-6,9-11H2,1-4H3.
What are the key properties of tert-butyl 2-(5-methoxypyrimidine-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate?
tert-butyl 2-(5-methoxypyrimidine-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-methoxypyrimidine-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylate is sourced from PubChem (CID 131684259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).