methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-9-oxa-2-azaspiro[5.5]undecan-3-yl]acetate

C19H25NO6S — CID 177217683

IUPACmethyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-9-oxa-2-azaspiro[5.5]undecan-3-yl]acetate
SMILESCOC(=O)CC1CCC2(CCOCC2)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H25NO6S/c1-14-3-5-16(6-4-14)27(23,24)20-15(13-17(21)25-2)7-8-19(18(20)22)9-11-26-12-10-19/h3-6,15H,7-13H2,1-2H3
InChIKeyCRUVGHLPSOWSMI-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.03
Rot. Bonds4

About methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-9-oxa-2-azaspiro[5.5]undecan-3-yl]acetate

methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-9-oxa-2-azaspiro[5.5]undecan-3-yl]acetate (PubChem CID 177217683) has the molecular formula C19H25NO6S and a molecular weight of 395.48 g/mol. Its IUPAC name is methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-9-oxa-2-azaspiro[5.5]undecan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-9-oxa-2-azaspiro[5.5]undecan-3-yl]acetate
PubChem CID177217683
Molecular FormulaC19H25NO6S
Molecular Weight395.48 g/mol
Exact Mass395.14
IUPAC Namemethyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-9-oxa-2-azaspiro[5.5]undecan-3-yl]acetate
SMILESCOC(=O)CC1CCC2(CCOCC2)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H25NO6S/c1-14-3-5-16(6-4-14)27(23,24)20-15(13-17(21)25-2)7-8-19(18(20)22)9-11-26-12-10-19/h3-6,15H,7-13H2,1-2H3
InChIKeyCRUVGHLPSOWSMI-UHFFFAOYSA-N
XLogP2.03
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-9-oxa-2-azaspiro[5.5]undecan-3-yl]acetate with MolForge

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Related Compounds

4-Phenyl-1-(toluene-4-sulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 10452813
Methyl 2-(1-oxo-2-tosyl-8-oxa-2-azaspiro[4.5]decan-3-yl)acetate
CID 177217604
Methyl 2-(1-oxo-2-tosyl-2-azaspiro[4.4]nonan-3-yl)acetate
CID 177217629
Methyl 2-(5-oxo-6-tosyl-6-azaspiro[3.4]octan-7-yl)acetate
CID 177217633
Methyl 2-(6-oxo-5-phenyl-1-tosylpiperidin-2-yl)acetate
CID 177217653
Methyl 2-(9-oxo-8-tosyl-8-azaspiro[4.5]decan-7-yl)acetate
CID 177217658
Methyl 2-(1-tosyl-8-oxa-1-azaspiro[4.5]decan-2-yl)acetate
CID 177217669
Methyl 2-(4-(tert-butyl)-5-oxo-1-tosylpyrrolidin-2-yl)acetate
CID 177217677
Methyl 2-(7-oxo-6-tosyl-6-azaspiro[3.4]octan-5-yl)acetate
CID 177217687
Methyl 2-(3-oxo-2-tosyl-2-azaspiro[4.4]nonan-1-yl)acetate
CID 177217711
2-(6-Oxo-1-tosylpiperidin-2-yl)acetic acid
CID 177217725
Methyl 2-(5,5-dimethyl-6-oxo-1-tosylpiperidin-2-yl)acetate
CID 177217731

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-9-oxa-2-azaspiro[5.5]undecan-3-yl]acetate?
The IUPAC name of methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-9-oxa-2-azaspiro[5.5]undecan-3-yl]acetate (CID 177217683) is methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-9-oxa-2-azaspiro[5.5]undecan-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-9-oxa-2-azaspiro[5.5]undecan-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-9-oxa-2-azaspiro[5.5]undecan-3-yl]acetate is COC(=O)CC1CCC2(CCOCC2)C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-9-oxa-2-azaspiro[5.5]undecan-3-yl]acetate?
The InChIKey is CRUVGHLPSOWSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6S/c1-14-3-5-16(6-4-14)27(23,24)20-15(13-17(21)25-2)7-8-19(18(20)22)9-11-26-12-10-19/h3-6,15H,7-13H2,1-2H3.
What are the key properties of methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-9-oxa-2-azaspiro[5.5]undecan-3-yl]acetate?
methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-9-oxa-2-azaspiro[5.5]undecan-3-yl]acetate has a molecular weight of 395.48 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-9-oxa-2-azaspiro[5.5]undecan-3-yl]acetate is sourced from PubChem (CID 177217683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).