methyl (3S)-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxylate

C17H23NO6S — CID 44576615

IUPACmethyl (3S)-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc(C)cc1)OCCCCO2
InChIInChI=1S/C17H23NO6S/c1-13-5-7-14(8-6-13)25(20,21)18-12-17(11-15(18)16(19)22-2)23-9-3-4-10-24-17/h5-8,15H,3-4,9-12H2,1-2H3/t15-/m0/s1
InChIKeyXWMMIVHGOFCADZ-HNNXBMFYSA-N
MW369.44 g/mol
LogP1.45
Rot. Bonds3

About methyl (3S)-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxylate

methyl (3S)-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxylate (PubChem CID 44576615) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is methyl (3S)-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxylate
PubChem CID44576615
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Namemethyl (3S)-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc(C)cc1)OCCCCO2
InChIInChI=1S/C17H23NO6S/c1-13-5-7-14(8-6-13)25(20,21)18-12-17(11-15(18)16(19)22-2)23-9-3-4-10-24-17/h5-8,15H,3-4,9-12H2,1-2H3/t15-/m0/s1
InChIKeyXWMMIVHGOFCADZ-HNNXBMFYSA-N
XLogP1.45
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxylate?
The IUPAC name of methyl (3S)-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxylate (CID 44576615) is methyl (3S)-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxylate?
The canonical SMILES for methyl (3S)-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxylate is COC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc(C)cc1)OCCCCO2.
What is the InChIKey of methyl (3S)-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxylate?
The InChIKey is XWMMIVHGOFCADZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-13-5-7-14(8-6-13)25(20,21)18-12-17(11-15(18)16(19)22-2)23-9-3-4-10-24-17/h5-8,15H,3-4,9-12H2,1-2H3/t15-/m0/s1.
What are the key properties of methyl (3S)-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxylate?
methyl (3S)-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxylate is sourced from PubChem (CID 44576615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).