tert-butyl 4-(1,3-thiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C16H25N3O3S — CID 134394752

IUPACtert-butyl 4-(1,3-thiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(c1nccs1)CCO2
InChIInChI=1S/C16H25N3O3S/c1-15(2,3)22-14(20)18-7-4-16(5-8-18)12-19(9-10-21-16)13-17-6-11-23-13/h6,11H,4-5,7-10,12H2,1-3H3
InChIKeyAXRUGNGLMOZABE-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.75
Rot. Bonds1

About tert-butyl 4-(1,3-thiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 4-(1,3-thiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 134394752) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is tert-butyl 4-(1,3-thiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1,3-thiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID134394752
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Nametert-butyl 4-(1,3-thiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(c1nccs1)CCO2
InChIInChI=1S/C16H25N3O3S/c1-15(2,3)22-14(20)18-7-4-16(5-8-18)12-19(9-10-21-16)13-17-6-11-23-13/h6,11H,4-5,7-10,12H2,1-3H3
InChIKeyAXRUGNGLMOZABE-UHFFFAOYSA-N
XLogP2.75
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,3-thiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 4-(1,3-thiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 134394752) is tert-butyl 4-(1,3-thiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 4-(1,3-thiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 4-(1,3-thiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN(c1nccs1)CCO2.
What is the InChIKey of tert-butyl 4-(1,3-thiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is AXRUGNGLMOZABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-15(2,3)22-14(20)18-7-4-16(5-8-18)12-19(9-10-21-16)13-17-6-11-23-13/h6,11H,4-5,7-10,12H2,1-3H3.
What are the key properties of tert-butyl 4-(1,3-thiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 4-(1,3-thiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 339.46 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,3-thiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 134394752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).