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

C18H25NO5S — CID 177217669

IUPACmethyl 2-[1-(4-methylphenyl)sulfonyl-8-oxa-1-azaspiro[4.5]decan-2-yl]acetate
SMILESCOC(=O)CC1CCC2(CCOCC2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO5S/c1-14-3-5-16(6-4-14)25(21,22)19-15(13-17(20)23-2)7-8-18(19)9-11-24-12-10-18/h3-6,15H,7-13H2,1-2H3
InChIKeyAKVJBRMTTXEKBL-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.26
Rot. Bonds4

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

methyl 2-[1-(4-methylphenyl)sulfonyl-8-oxa-1-azaspiro[4.5]decan-2-yl]acetate (PubChem CID 177217669) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is methyl 2-[1-(4-methylphenyl)sulfonyl-8-oxa-1-azaspiro[4.5]decan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-methylphenyl)sulfonyl-8-oxa-1-azaspiro[4.5]decan-2-yl]acetate
PubChem CID177217669
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Namemethyl 2-[1-(4-methylphenyl)sulfonyl-8-oxa-1-azaspiro[4.5]decan-2-yl]acetate
SMILESCOC(=O)CC1CCC2(CCOCC2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO5S/c1-14-3-5-16(6-4-14)25(21,22)19-15(13-17(20)23-2)7-8-18(19)9-11-24-12-10-18/h3-6,15H,7-13H2,1-2H3
InChIKeyAKVJBRMTTXEKBL-UHFFFAOYSA-N
XLogP2.26
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 24747423
Ethyl 1-tosylpiperidine-3-carboxylate
CID 2904514
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9909789
ethyl 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747443
ethyl 2-[(3S)-2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747379
ethyl (2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 6610083
ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-propyl-2,5-dihydropyrrole-3-carboxylate
CID 6610086
methyl 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate
CID 16746537
2-[(3S)-2-benzyl-1,1-diketo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid ethyl ester
CID 24747498
ethyl 2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747527
ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-pentyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359095
Ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
CID 53382875

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-methylphenyl)sulfonyl-8-oxa-1-azaspiro[4.5]decan-2-yl]acetate?
The IUPAC name of methyl 2-[1-(4-methylphenyl)sulfonyl-8-oxa-1-azaspiro[4.5]decan-2-yl]acetate (CID 177217669) is methyl 2-[1-(4-methylphenyl)sulfonyl-8-oxa-1-azaspiro[4.5]decan-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-methylphenyl)sulfonyl-8-oxa-1-azaspiro[4.5]decan-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-methylphenyl)sulfonyl-8-oxa-1-azaspiro[4.5]decan-2-yl]acetate is COC(=O)CC1CCC2(CCOCC2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[1-(4-methylphenyl)sulfonyl-8-oxa-1-azaspiro[4.5]decan-2-yl]acetate?
The InChIKey is AKVJBRMTTXEKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-14-3-5-16(6-4-14)25(21,22)19-15(13-17(20)23-2)7-8-18(19)9-11-24-12-10-18/h3-6,15H,7-13H2,1-2H3.
What are the key properties of methyl 2-[1-(4-methylphenyl)sulfonyl-8-oxa-1-azaspiro[4.5]decan-2-yl]acetate?
methyl 2-[1-(4-methylphenyl)sulfonyl-8-oxa-1-azaspiro[4.5]decan-2-yl]acetate has a molecular weight of 367.47 g/mol, XLogP of 2.26, 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-8-oxa-1-azaspiro[4.5]decan-2-yl]acetate is sourced from PubChem (CID 177217669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).