methyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-5-yl]acetate

C17H23NO4S — CID 177217699

IUPACmethyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-5-yl]acetate
SMILESCOC(=O)CC1N(S(=O)(=O)c2ccc(C)cc2)CCC12CCC2
InChIInChI=1S/C17H23NO4S/c1-13-4-6-14(7-5-13)23(20,21)18-11-10-17(8-3-9-17)15(18)12-16(19)22-2/h4-7,15H,3,8-12H2,1-2H3
InChIKeyATKPSORBRORATG-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.49
Rot. Bonds4

About methyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-5-yl]acetate

methyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-5-yl]acetate (PubChem CID 177217699) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is methyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-5-yl]acetate
PubChem CID177217699
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Namemethyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-5-yl]acetate
SMILESCOC(=O)CC1N(S(=O)(=O)c2ccc(C)cc2)CCC12CCC2
InChIInChI=1S/C17H23NO4S/c1-13-4-6-14(7-5-13)23(20,21)18-11-10-17(8-3-9-17)15(18)12-16(19)22-2/h4-7,15H,3,8-12H2,1-2H3
InChIKeyATKPSORBRORATG-UHFFFAOYSA-N
XLogP2.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate
CID 24747550
dimethyl (2R)-2-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-3,3-dicarboxylate
CID 53384269
Methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 614168
N-Tosyl-l-proline methyl ester
CID 6542883
Methyl 3-fluoro-6-[methyl-(4-methylphenyl)sulfonylamino]hexanoate
CID 164670399
Methyl 2-(1-tosylpyrrolidin-2-yl)acetate
CID 400934
Methyl 2-(4,4-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 11370783
Methyl 9-(4-methylphenyl)sulfonyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate
CID 85313648
Methyl 2-(1-oxo-2-tosyl-8-oxa-2-azaspiro[4.5]decan-3-yl)acetate
CID 177217604
Methyl 2-(5-oxo-4-phenyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217617
Methyl 2-(5,5-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217627
Methyl 2-(1-oxo-2-tosyl-2-azaspiro[4.4]nonan-3-yl)acetate
CID 177217629

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-5-yl]acetate?
The IUPAC name of methyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-5-yl]acetate (CID 177217699) is methyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-5-yl]acetate.
What is the SMILES notation for methyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-5-yl]acetate?
The canonical SMILES for methyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-5-yl]acetate is COC(=O)CC1N(S(=O)(=O)c2ccc(C)cc2)CCC12CCC2.
What is the InChIKey of methyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-5-yl]acetate?
The InChIKey is ATKPSORBRORATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-13-4-6-14(7-5-13)23(20,21)18-11-10-17(8-3-9-17)15(18)12-16(19)22-2/h4-7,15H,3,8-12H2,1-2H3.
What are the key properties of methyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-5-yl]acetate?
methyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-5-yl]acetate has a molecular weight of 337.44 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-5-yl]acetate is sourced from PubChem (CID 177217699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).