tert-butyl 5,5-dioxo-6-oxa-5λ6-thia-4-azaspiro[2.4]heptane-4-carboxylate

C9H15NO5S — CID 122604195

IUPACtert-butyl 5,5-dioxo-6-oxa-5λ6-thia-4-azaspiro[2.4]heptane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C2(CC2)COS1(=O)=O
InChIInChI=1S/C9H15NO5S/c1-8(2,3)15-7(11)10-9(4-5-9)6-14-16(10,12)13/h4-6H2,1-3H3
InChIKeyTZTBNZRBASIIRK-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.03
Rot. Bonds

About tert-butyl 5,5-dioxo-6-oxa-5λ6-thia-4-azaspiro[2.4]heptane-4-carboxylate

tert-butyl 5,5-dioxo-6-oxa-5λ6-thia-4-azaspiro[2.4]heptane-4-carboxylate (PubChem CID 122604195) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is tert-butyl 5,5-dioxo-6-oxa-5λ6-thia-4-azaspiro[2.4]heptane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,5-dioxo-6-oxa-5λ6-thia-4-azaspiro[2.4]heptane-4-carboxylate
PubChem CID122604195
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Nametert-butyl 5,5-dioxo-6-oxa-5λ6-thia-4-azaspiro[2.4]heptane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C2(CC2)COS1(=O)=O
InChIInChI=1S/C9H15NO5S/c1-8(2,3)15-7(11)10-9(4-5-9)6-14-16(10,12)13/h4-6H2,1-3H3
InChIKeyTZTBNZRBASIIRK-UHFFFAOYSA-N
XLogP1.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (4R)-4-methyl-2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate
CID 171592514
tert-butyl 2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 54758971
tert-butyl 7-oxa-10-azadispiro[2.1.25.33]decane-10-carboxylate
CID 139026509
tert-butyl 2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonane-7-carboxylate
CID 146310147
tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate
CID 11195739
tert-butyl (5R)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate
CID 86612930
tert-butyl 4-[(2R)-butan-2-yl]-2,2-dioxooxathiazolidine-3-carboxylate
CID 135074460
tert-butyl 4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carboxylate
CID 121290195
tert-butyl 6-(aminomethyl)-7-oxa-4-azaspiro[2.5]octane-4-carboxylate;hydrochloride
CID 146049689
CID 147172594
CID 147172594
tert-butyl 2,7-dioxa-11-azadispiro[2.0.54.43]tridecane-11-carboxylate
CID 175691146
tert-butyl (2R)-2-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)azetidine-1-carboxylate
CID 126816753

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,5-dioxo-6-oxa-5λ6-thia-4-azaspiro[2.4]heptane-4-carboxylate?
The IUPAC name of tert-butyl 5,5-dioxo-6-oxa-5λ6-thia-4-azaspiro[2.4]heptane-4-carboxylate (CID 122604195) is tert-butyl 5,5-dioxo-6-oxa-5λ6-thia-4-azaspiro[2.4]heptane-4-carboxylate.
What is the SMILES notation for tert-butyl 5,5-dioxo-6-oxa-5λ6-thia-4-azaspiro[2.4]heptane-4-carboxylate?
The canonical SMILES for tert-butyl 5,5-dioxo-6-oxa-5λ6-thia-4-azaspiro[2.4]heptane-4-carboxylate is CC(C)(C)OC(=O)N1C2(CC2)COS1(=O)=O.
What is the InChIKey of tert-butyl 5,5-dioxo-6-oxa-5λ6-thia-4-azaspiro[2.4]heptane-4-carboxylate?
The InChIKey is TZTBNZRBASIIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-8(2,3)15-7(11)10-9(4-5-9)6-14-16(10,12)13/h4-6H2,1-3H3.
What are the key properties of tert-butyl 5,5-dioxo-6-oxa-5λ6-thia-4-azaspiro[2.4]heptane-4-carboxylate?
tert-butyl 5,5-dioxo-6-oxa-5λ6-thia-4-azaspiro[2.4]heptane-4-carboxylate has a molecular weight of 249.29 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,5-dioxo-6-oxa-5λ6-thia-4-azaspiro[2.4]heptane-4-carboxylate is sourced from PubChem (CID 122604195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).