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

C8H14ClNO4S — CID 131664439

IUPACmethyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate;hydrochloride
SMILESCOC(=O)C1CCS(=O)(=O)C12CNC2.Cl
InChIInChI=1S/C8H13NO4S.ClH/c1-13-7(10)6-2-3-14(11,12)8(6)4-9-5-8;/h6,9H,2-5H2,1H3;1H
InChIKeyBYCDHZARRVTUOE-UHFFFAOYSA-N
MW255.72 g/mol
LogP-0.64
Rot. Bonds1

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

methyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate;hydrochloride (PubChem CID 131664439) has the molecular formula C8H14ClNO4S and a molecular weight of 255.72 g/mol. Its IUPAC name is methyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate;hydrochloride
PubChem CID131664439
Molecular FormulaC8H14ClNO4S
Molecular Weight255.72 g/mol
Exact Mass255.03
IUPAC Namemethyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate;hydrochloride
SMILESCOC(=O)C1CCS(=O)(=O)C12CNC2.Cl
InChIInChI=1S/C8H13NO4S.ClH/c1-13-7(10)6-2-3-14(11,12)8(6)4-9-5-8;/h6,9H,2-5H2,1H3;1H
InChIKeyBYCDHZARRVTUOE-UHFFFAOYSA-N
XLogP-0.64
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

Methyl 5-thia-2-azaspiro[3.4]octane-8-carboxylate 5,5-dioxide
CID 121229927
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;hydrochloride?
The IUPAC name of methyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate;hydrochloride (CID 131664439) is methyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate;hydrochloride.
What is the SMILES notation for methyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate;hydrochloride?
The canonical SMILES for methyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate;hydrochloride is COC(=O)C1CCS(=O)(=O)C12CNC2.Cl.
What is the InChIKey of methyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate;hydrochloride?
The InChIKey is BYCDHZARRVTUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4S.ClH/c1-13-7(10)6-2-3-14(11,12)8(6)4-9-5-8;/h6,9H,2-5H2,1H3;1H.
What are the key properties of methyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate;hydrochloride?
methyl 5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylate;hydrochloride has a molecular weight of 255.72 g/mol, XLogP of -0.64, 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;hydrochloride is sourced from PubChem (CID 131664439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).