methyl 1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate

C18H25NO4S — CID 12025295

IUPACmethyl 1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate
SMILESCOC(=O)C1CCC2(CCCCC2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO4S/c1-14-6-8-15(9-7-14)24(21,22)19-16(17(20)23-2)10-13-18(19)11-4-3-5-12-18/h6-9,16H,3-5,10-13H2,1-2H3
InChIKeyKIWBDZSCMMUOLH-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.02
Rot. Bonds3

About methyl 1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate

methyl 1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate (PubChem CID 12025295) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate
PubChem CID12025295
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Namemethyl 1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate
SMILESCOC(=O)C1CCC2(CCCCC2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO4S/c1-14-6-8-15(9-7-14)24(21,22)19-16(17(20)23-2)10-13-18(19)11-4-3-5-12-18/h6-9,16H,3-5,10-13H2,1-2H3
InChIKeyKIWBDZSCMMUOLH-UHFFFAOYSA-N
XLogP3.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Toluene-4-sulfonyl)-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 391527
Methyl 1-(2-naphthylsulfonyl)pyrrolidine-2-carboxylate
CID 650864
3-(4-Methylphenyl)sulfonyl-3-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 5308776
1-Benzenesulfonyl-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9865798
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9909789
Benzyl 1-[(4-methylphenyl)sulfonyl]prolinate
CID 2968798
3-phenylpropyl (3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 44350469
4-Benzenesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569012
1-Benzenesulfonyl-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569038
methyl (2S)-1-(4-methylbenzenesulfonyl)-4-oxopyrrolidine-2-carboxylate
CID 44576563
Methyl 2-[(4-methylphenyl)sulfonyl]-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 17388170
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 3-(4-fluoro-phenyl)-propyl ester
CID 44280791

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate?
The IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate (CID 12025295) is methyl 1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for methyl 1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for methyl 1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate is COC(=O)C1CCC2(CCCCC2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate?
The InChIKey is KIWBDZSCMMUOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-14-6-8-15(9-7-14)24(21,22)19-16(17(20)23-2)10-13-18(19)11-4-3-5-12-18/h6-9,16H,3-5,10-13H2,1-2H3.
What are the key properties of methyl 1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate?
methyl 1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate has a molecular weight of 351.47 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 12025295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).