methyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-yl]acetate

C17H23NO4S — CID 177217733

IUPACmethyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-yl]acetate
SMILESCOC(=O)CC1CC2(CCC2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO4S/c1-13-4-6-15(7-5-13)23(20,21)18-12-17(8-3-9-17)11-14(18)10-16(19)22-2/h4-7,14H,3,8-12H2,1-2H3
InChIKeyKFGYOWQHLBNQRM-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.49
Rot. Bonds4

About methyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-yl]acetate

methyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-yl]acetate (PubChem CID 177217733) 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-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-yl]acetate
PubChem CID177217733
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Namemethyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-yl]acetate
SMILESCOC(=O)CC1CC2(CCC2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO4S/c1-13-4-6-15(7-5-13)23(20,21)18-12-17(8-3-9-17)11-14(18)10-16(19)22-2/h4-7,14H,3,8-12H2,1-2H3
InChIKeyKFGYOWQHLBNQRM-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-yl]acetate?
The IUPAC name of methyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-yl]acetate (CID 177217733) is methyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-yl]acetate.
What is the SMILES notation for methyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-yl]acetate?
The canonical SMILES for methyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-yl]acetate is COC(=O)CC1CC2(CCC2)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-yl]acetate?
The InChIKey is KFGYOWQHLBNQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-13-4-6-15(7-5-13)23(20,21)18-12-17(8-3-9-17)11-14(18)10-16(19)22-2/h4-7,14H,3,8-12H2,1-2H3.
What are the key properties of methyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-yl]acetate?
methyl 2-[6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-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-7-yl]acetate is sourced from PubChem (CID 177217733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).