tert-butyl (9aS)-7-[[3-(methylsulfonyloxymethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate;ethane

C24H40N2O6S — CID 91587643

IUPACtert-butyl (9aS)-7-[[3-(methylsulfonyloxymethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCN2CC(COc3cccc(COS(C)(=O)=O)c3)CC[C@H]2C1
InChIInChI=1S/C22H34N2O6S.C2H6/c1-22(2,3)30-21(25)24-11-10-23-13-18(8-9-19(23)14-24)15-28-20-7-5-6-17(12-20)16-29-31(4,26)27;1-2/h5-7,12,18-19H,8-11,13-16H2,1-4H3;1-2H3/t18?,19-;/m0./s1
InChIKeyGCSOLCNTFNGFML-DSJAQNLYSA-N
MW484.66 g/mol
LogP3.90
Rot. Bonds6

About tert-butyl (9aS)-7-[[3-(methylsulfonyloxymethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate;ethane

tert-butyl (9aS)-7-[[3-(methylsulfonyloxymethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate;ethane (PubChem CID 91587643) has the molecular formula C24H40N2O6S and a molecular weight of 484.66 g/mol. Its IUPAC name is tert-butyl (9aS)-7-[[3-(methylsulfonyloxymethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl (9aS)-7-[[3-(methylsulfonyloxymethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate;ethane
PubChem CID91587643
Molecular FormulaC24H40N2O6S
Molecular Weight484.66 g/mol
Exact Mass484.26
IUPAC Nametert-butyl (9aS)-7-[[3-(methylsulfonyloxymethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCN2CC(COc3cccc(COS(C)(=O)=O)c3)CC[C@H]2C1
InChIInChI=1S/C22H34N2O6S.C2H6/c1-22(2,3)30-21(25)24-11-10-23-13-18(8-9-19(23)14-24)15-28-20-7-5-6-17(12-20)16-29-31(4,26)27;1-2/h5-7,12,18-19H,8-11,13-16H2,1-4H3;1-2H3/t18?,19-;/m0./s1
InChIKeyGCSOLCNTFNGFML-DSJAQNLYSA-N
XLogP3.90
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.66
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl (9aS)-7-[[3-(methylsulfonyloxymethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (9aS)-7-[[3-(methylsulfonyloxymethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate;ethane?
The IUPAC name of tert-butyl (9aS)-7-[[3-(methylsulfonyloxymethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate;ethane (CID 91587643) is tert-butyl (9aS)-7-[[3-(methylsulfonyloxymethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate;ethane.
What is the SMILES notation for tert-butyl (9aS)-7-[[3-(methylsulfonyloxymethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate;ethane?
The canonical SMILES for tert-butyl (9aS)-7-[[3-(methylsulfonyloxymethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCN2CC(COc3cccc(COS(C)(=O)=O)c3)CC[C@H]2C1.
What is the InChIKey of tert-butyl (9aS)-7-[[3-(methylsulfonyloxymethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate;ethane?
The InChIKey is GCSOLCNTFNGFML-DSJAQNLYSA-N. The full InChI is InChI=1S/C22H34N2O6S.C2H6/c1-22(2,3)30-21(25)24-11-10-23-13-18(8-9-19(23)14-24)15-28-20-7-5-6-17(12-20)16-29-31(4,26)27;1-2/h5-7,12,18-19H,8-11,13-16H2,1-4H3;1-2H3/t18?,19-;/m0./s1.
What are the key properties of tert-butyl (9aS)-7-[[3-(methylsulfonyloxymethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate;ethane?
tert-butyl (9aS)-7-[[3-(methylsulfonyloxymethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate;ethane has a molecular weight of 484.66 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9aS)-7-[[3-(methylsulfonyloxymethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate;ethane is sourced from PubChem (CID 91587643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).