methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-8-oxa-2-azaspiro[4.5]decan-3-yl]acetate

C18H23NO6S — CID 177217604

IUPACmethyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-8-oxa-2-azaspiro[4.5]decan-3-yl]acetate
SMILESCOC(=O)CC1CC2(CCOCC2)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H23NO6S/c1-13-3-5-15(6-4-13)26(22,23)19-14(11-16(20)24-2)12-18(17(19)21)7-9-25-10-8-18/h3-6,14H,7-12H2,1-2H3
InChIKeyVLCCOCOIBOWNRQ-UHFFFAOYSA-N
MW381.45 g/mol
LogP1.64
Rot. Bonds4

About methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-8-oxa-2-azaspiro[4.5]decan-3-yl]acetate

methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-8-oxa-2-azaspiro[4.5]decan-3-yl]acetate (PubChem CID 177217604) has the molecular formula C18H23NO6S and a molecular weight of 381.45 g/mol. Its IUPAC name is methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-8-oxa-2-azaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-8-oxa-2-azaspiro[4.5]decan-3-yl]acetate
PubChem CID177217604
Molecular FormulaC18H23NO6S
Molecular Weight381.45 g/mol
Exact Mass381.12
IUPAC Namemethyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-8-oxa-2-azaspiro[4.5]decan-3-yl]acetate
SMILESCOC(=O)CC1CC2(CCOCC2)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H23NO6S/c1-13-3-5-15(6-4-13)26(22,23)19-14(11-16(20)24-2)12-18(17(19)21)7-9-25-10-8-18/h3-6,14H,7-12H2,1-2H3
InChIKeyVLCCOCOIBOWNRQ-UHFFFAOYSA-N
XLogP1.64
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-8-oxa-2-azaspiro[4.5]decan-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[7-(4-methylphenyl)sulfonyl-6-oxo-7-azaspiro[4.5]decan-8-yl]acetate
CID 177217736
methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate
CID 177217731
methyl 2-[2-(4-methylphenyl)sulfonyl-3-oxo-2-azaspiro[4.4]nonan-1-yl]acetate
CID 177217711
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164
methyl 2-[5-methylidene-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 101233883
methyl 2-[(3S)-1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.6]undecan-3-yl]acetate
CID 177434573
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
methyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate
CID 3239604
methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404752
methyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 67435881
5-ethyl-1-(4-methylphenyl)sulfonyl-3,3-diphenylpyrrolidin-2-one
CID 134958502
methyl 2-[7-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 102042184

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-8-oxa-2-azaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-8-oxa-2-azaspiro[4.5]decan-3-yl]acetate (CID 177217604) is methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-8-oxa-2-azaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-8-oxa-2-azaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-8-oxa-2-azaspiro[4.5]decan-3-yl]acetate is COC(=O)CC1CC2(CCOCC2)C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-8-oxa-2-azaspiro[4.5]decan-3-yl]acetate?
The InChIKey is VLCCOCOIBOWNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6S/c1-13-3-5-15(6-4-13)26(22,23)19-14(11-16(20)24-2)12-18(17(19)21)7-9-25-10-8-18/h3-6,14H,7-12H2,1-2H3.
What are the key properties of methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-8-oxa-2-azaspiro[4.5]decan-3-yl]acetate?
methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-8-oxa-2-azaspiro[4.5]decan-3-yl]acetate has a molecular weight of 381.45 g/mol, XLogP of 1.64, 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-8-oxa-2-azaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 177217604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).