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

C19H27NO4S — CID 11314547

IUPACmethyl 2-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate
SMILESCOC(=O)C1(C)CCC2(CCCCC2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H27NO4S/c1-15-7-9-16(10-8-15)25(22,23)20-18(2,17(21)24-3)13-14-19(20)11-5-4-6-12-19/h7-10H,4-6,11-14H2,1-3H3
InChIKeyXLFSGEKKURZWGA-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.41
Rot. Bonds3

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

methyl 2-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate (PubChem CID 11314547) has the molecular formula C19H27NO4S and a molecular weight of 365.50 g/mol. Its IUPAC name is methyl 2-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate
PubChem CID11314547
Molecular FormulaC19H27NO4S
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC Namemethyl 2-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate
SMILESCOC(=O)C1(C)CCC2(CCCCC2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H27NO4S/c1-15-7-9-16(10-8-15)25(22,23)20-18(2,17(21)24-3)13-14-19(20)11-5-4-6-12-19/h7-10H,4-6,11-14H2,1-3H3
InChIKeyXLFSGEKKURZWGA-UHFFFAOYSA-N
XLogP3.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-[(4-methylphenyl)sulfonyl]-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 17388170
Methyl 1-[(4-ethylphenyl)sulfonyl]prolinate
CID 617150
Methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 614168
N-Tosyl-l-proline methyl ester
CID 6542883
methyl (2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylselanylpyrrolidine-2-carboxylate
CID 391519
(2RS,5SR)-5-(4-Fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 69596768
ethyl (2S,5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 69596800
ethyl (2R,5S)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 69596844
ethyl (5S)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 70005198
ethyl (5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 70005528
Ethyl 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 77690135
methyl (2RS,5SR)-5-(4-fluoro-phenyl)-1-(4-ethyl-benzenesulfonyl)-pyrrolidine-2-carboxylate
CID 86584369

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate?
The IUPAC name of methyl 2-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate (CID 11314547) is methyl 2-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for methyl 2-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for methyl 2-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate is COC(=O)C1(C)CCC2(CCCCC2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate?
The InChIKey is XLFSGEKKURZWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4S/c1-15-7-9-16(10-8-15)25(22,23)20-18(2,17(21)24-3)13-14-19(20)11-5-4-6-12-19/h7-10H,4-6,11-14H2,1-3H3.
What are the key properties of methyl 2-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate?
methyl 2-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate has a molecular weight of 365.50 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 11314547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).