methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.5]decan-3-yl]acetate

C19H25NO5S — CID 101246857

IUPACmethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.5]decan-3-yl]acetate
SMILESCOC(=O)CC1CC2(CCCCC2)N(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C19H25NO5S/c1-14-6-8-16(9-7-14)26(23,24)20-18(22)15(12-17(21)25-2)13-19(20)10-4-3-5-11-19/h6-9,15H,3-5,10-13H2,1-2H3
InChIKeyJXOYLXLXRJYTJA-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.80
Rot. Bonds4

About methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.5]decan-3-yl]acetate

methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.5]decan-3-yl]acetate (PubChem CID 101246857) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.5]decan-3-yl]acetate
PubChem CID101246857
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Namemethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.5]decan-3-yl]acetate
SMILESCOC(=O)CC1CC2(CCCCC2)N(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C19H25NO5S/c1-14-6-8-16(9-7-14)26(23,24)20-18(22)15(12-17(21)25-2)13-19(20)10-4-3-5-11-19/h6-9,15H,3-5,10-13H2,1-2H3
InChIKeyJXOYLXLXRJYTJA-UHFFFAOYSA-N
XLogP2.80
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-(1-oxo-2-tosyl-8-oxa-2-azaspiro[4.5]decan-3-yl)acetate
CID 177217604
ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 139050405
methyl 2-((2R,3R)-5-oxo-3-phenyl-1-tosylpyrrolidin-2-yl)acetate
CID 177823732
Methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-5-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 101246859
methyl (3aR,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate
CID 11048171
methyl (3aR,5S,7aS)-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate
CID 11212065
Methyl 2-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate
CID 11314547
Methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]acetate
CID 11472404
methyl 2-[(2R,4R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11660654
methyl 2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)piperidin-4-yl]acetate
CID 11703368
Methyl 1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate
CID 12025295
methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 71746712

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.5]decan-3-yl]acetate (CID 101246857) is methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.5]decan-3-yl]acetate is COC(=O)CC1CC2(CCCCC2)N(S(=O)(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.5]decan-3-yl]acetate?
The InChIKey is JXOYLXLXRJYTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5S/c1-14-6-8-16(9-7-14)26(23,24)20-18(22)15(12-17(21)25-2)13-19(20)10-4-3-5-11-19/h6-9,15H,3-5,10-13H2,1-2H3.
What are the key properties of methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.5]decan-3-yl]acetate?
methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.5]decan-3-yl]acetate has a molecular weight of 379.48 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 101246857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).