methyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate

C8H13NO4S — CID 121229927

IUPACmethyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate
SMILESCOC(=O)C1CCS(=O)(=O)C12CNC2
InChIInChI=1S/C8H13NO4S/c1-13-7(10)6-2-3-14(11,12)8(6)4-9-5-8/h6,9H,2-5H2,1H3
InChIKeyXVCMBPZNWVEJNS-UHFFFAOYSA-N
MW219.26 g/mol
LogP-1.06
Rot. Bonds1

About methyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate

methyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate (PubChem CID 121229927) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is methyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate
PubChem CID121229927
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Namemethyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate
SMILESCOC(=O)C1CCS(=O)(=O)C12CNC2
InChIInChI=1S/C8H13NO4S/c1-13-7(10)6-2-3-14(11,12)8(6)4-9-5-8/h6,9H,2-5H2,1H3
InChIKeyXVCMBPZNWVEJNS-UHFFFAOYSA-N
XLogP-1.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate with MolForge

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Related Compounds

Methyl 5,5-dioxo-5lambda6-thia-2-azaspiro(3.4)octane-8-carboxylate hydrochloride
CID 131664439
Methyl 8-fluoro-6,6-dioxo-6lambda6-thia-2-azaspiro[3.4]octane-8-carboxylate
CID 165889754
Methyl 5-thia-2-azaspiro[3.4]octane-8-carboxylate
CID 136576232
Methyl 5,5-dioxo-2-propan-2-yl-5lambda6-thia-2-azaspiro[3.4]octane-8-carboxylate
CID 168104648
Methyl 2-methylsulfanyl-5,5-dioxo-5lambda6-thia-2-azaspiro[3.4]octane-8-carboxylate
CID 169640232
(8R)-5,5-dioxo-5lambda6-thia-2-azaspiro[3.4]octane-8-carboxylic acid
CID 129321597
(8S)-5,5-dioxo-5lambda6-thia-2-azaspiro[3.4]octane-8-carboxylic acid
CID 129321598
5,5-Dioxo-5lambda6-thia-2-azaspiro[3.4]octane-8-carboxylic acid
CID 130838276
Methyl 5-thia-2-azaspiro[3.4]octane-8-carboxylate hydrochloride
CID 136576231
Ethyl 5-thia-2-azaspiro[3.4]octane-8-carboxylate
CID 137942309
Methyl 6,6-dioxo-6lambda6-thia-2-azaspiro[3.4]octane-8-carboxylate
CID 137955222
Ethyl 6,6-dioxo-6lambda6-thia-2-azaspiro[3.4]octane-8-carboxylate
CID 165891075

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate?
The IUPAC name of methyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate (CID 121229927) is methyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate.
What is the SMILES notation for methyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate?
The canonical SMILES for methyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate is COC(=O)C1CCS(=O)(=O)C12CNC2.
What is the InChIKey of methyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate?
The InChIKey is XVCMBPZNWVEJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4S/c1-13-7(10)6-2-3-14(11,12)8(6)4-9-5-8/h6,9H,2-5H2,1H3.
What are the key properties of methyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate?
methyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate has a molecular weight of 219.26 g/mol, XLogP of -1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate is sourced from PubChem (CID 121229927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).