methyl 2-[6-(4-methylphenyl)sulfonyl-7-oxo-6-azaspiro[3.4]octan-5-yl]acetate

C17H21NO5S — CID 177217687

IUPACmethyl 2-[6-(4-methylphenyl)sulfonyl-7-oxo-6-azaspiro[3.4]octan-5-yl]acetate
SMILESCOC(=O)CC1N(S(=O)(=O)c2ccc(C)cc2)C(=O)CC12CCC2
InChIInChI=1S/C17H21NO5S/c1-12-4-6-13(7-5-12)24(21,22)18-14(10-16(20)23-2)17(8-3-9-17)11-15(18)19/h4-7,14H,3,8-11H2,1-2H3
InChIKeyKVJIYOOVWDQBGE-UHFFFAOYSA-N
MW351.42 g/mol
LogP2.02
Rot. Bonds4

About methyl 2-[6-(4-methylphenyl)sulfonyl-7-oxo-6-azaspiro[3.4]octan-5-yl]acetate

methyl 2-[6-(4-methylphenyl)sulfonyl-7-oxo-6-azaspiro[3.4]octan-5-yl]acetate (PubChem CID 177217687) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is methyl 2-[6-(4-methylphenyl)sulfonyl-7-oxo-6-azaspiro[3.4]octan-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(4-methylphenyl)sulfonyl-7-oxo-6-azaspiro[3.4]octan-5-yl]acetate
PubChem CID177217687
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Namemethyl 2-[6-(4-methylphenyl)sulfonyl-7-oxo-6-azaspiro[3.4]octan-5-yl]acetate
SMILESCOC(=O)CC1N(S(=O)(=O)c2ccc(C)cc2)C(=O)CC12CCC2
InChIInChI=1S/C17H21NO5S/c1-12-4-6-13(7-5-12)24(21,22)18-14(10-16(20)23-2)17(8-3-9-17)11-15(18)19/h4-7,14H,3,8-11H2,1-2H3
InChIKeyKVJIYOOVWDQBGE-UHFFFAOYSA-N
XLogP2.02
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R,3R)-1-ethyl-5-oxo-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
CID 155517026
methyl (2R,3R)-5-oxo-1-propan-2-yl-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
CID 155543228
Methyl 2-(1-tosylpyrrolidin-2-yl)acetate
CID 400934
Methyl 2-(4,4-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 11370783
Methyl 2-(1-oxo-2-tosyl-8-oxa-2-azaspiro[4.5]decan-3-yl)acetate
CID 177217604
Methyl 2-(5-oxo-4-phenyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217617
Methyl 2-(5,5-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217627
Methyl 2-(1-oxo-2-tosyl-2-azaspiro[4.4]nonan-3-yl)acetate
CID 177217629
Methyl 2-(2-tosyl-2-azaspiro[4.4]nonan-1-yl)acetate
CID 177217630
Methyl 2-(5-oxo-6-tosyl-6-azaspiro[3.4]octan-7-yl)acetate
CID 177217633
Methyl 2-(4,4-dimethyl-5-oxo-1-tosylpyrrolidin-2-yl)acetate
CID 177217636
Methyl 2-(5-tosyl-5-azaspiro[3.4]octan-6-yl)acetate
CID 177217650

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(4-methylphenyl)sulfonyl-7-oxo-6-azaspiro[3.4]octan-5-yl]acetate?
The IUPAC name of methyl 2-[6-(4-methylphenyl)sulfonyl-7-oxo-6-azaspiro[3.4]octan-5-yl]acetate (CID 177217687) is methyl 2-[6-(4-methylphenyl)sulfonyl-7-oxo-6-azaspiro[3.4]octan-5-yl]acetate.
What is the SMILES notation for methyl 2-[6-(4-methylphenyl)sulfonyl-7-oxo-6-azaspiro[3.4]octan-5-yl]acetate?
The canonical SMILES for methyl 2-[6-(4-methylphenyl)sulfonyl-7-oxo-6-azaspiro[3.4]octan-5-yl]acetate is COC(=O)CC1N(S(=O)(=O)c2ccc(C)cc2)C(=O)CC12CCC2.
What is the InChIKey of methyl 2-[6-(4-methylphenyl)sulfonyl-7-oxo-6-azaspiro[3.4]octan-5-yl]acetate?
The InChIKey is KVJIYOOVWDQBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-12-4-6-13(7-5-12)24(21,22)18-14(10-16(20)23-2)17(8-3-9-17)11-15(18)19/h4-7,14H,3,8-11H2,1-2H3.
What are the key properties of methyl 2-[6-(4-methylphenyl)sulfonyl-7-oxo-6-azaspiro[3.4]octan-5-yl]acetate?
methyl 2-[6-(4-methylphenyl)sulfonyl-7-oxo-6-azaspiro[3.4]octan-5-yl]acetate has a molecular weight of 351.42 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(4-methylphenyl)sulfonyl-7-oxo-6-azaspiro[3.4]octan-5-yl]acetate is sourced from PubChem (CID 177217687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).