methyl (6S,7S,8aS)-2-[3-(benzenesulfonyl)propanoyl]-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate

C20H26N2O6S — CID 155505044

IUPACmethyl (6S,7S,8aS)-2-[3-(benzenesulfonyl)propanoyl]-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCC[C@H]1[C@@H](C(=O)OC)C[C@H]2CN(C(=O)CCS(=O)(=O)c3ccccc3)CC(=O)N21
InChIInChI=1S/C20H26N2O6S/c1-3-17-16(20(25)28-2)11-14-12-21(13-19(24)22(14)17)18(23)9-10-29(26,27)15-7-5-4-6-8-15/h4-8,14,16-17H,3,9-13H2,1-2H3/t14-,16-,17-/m0/s1
InChIKeySTMBNEGMTJOKPL-XIRDDKMYSA-N
MW422.50 g/mol
LogP0.86
Rot. Bonds6

About methyl (6S,7S,8aS)-2-[3-(benzenesulfonyl)propanoyl]-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate

methyl (6S,7S,8aS)-2-[3-(benzenesulfonyl)propanoyl]-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (PubChem CID 155505044) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is methyl (6S,7S,8aS)-2-[3-(benzenesulfonyl)propanoyl]-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Namemethyl (6S,7S,8aS)-2-[3-(benzenesulfonyl)propanoyl]-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
PubChem CID155505044
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Namemethyl (6S,7S,8aS)-2-[3-(benzenesulfonyl)propanoyl]-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCC[C@H]1[C@@H](C(=O)OC)C[C@H]2CN(C(=O)CCS(=O)(=O)c3ccccc3)CC(=O)N21
InChIInChI=1S/C20H26N2O6S/c1-3-17-16(20(25)28-2)11-14-12-21(13-19(24)22(14)17)18(23)9-10-29(26,27)15-7-5-4-6-8-15/h4-8,14,16-17H,3,9-13H2,1-2H3/t14-,16-,17-/m0/s1
InChIKeySTMBNEGMTJOKPL-XIRDDKMYSA-N
XLogP0.86
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (6S,7S,8aS)-2-[3-(benzenesulfonyl)propanoyl]-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6S,7S,8aS)-2-[3-(benzenesulfonyl)propanoyl]-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of methyl (6S,7S,8aS)-2-[3-(benzenesulfonyl)propanoyl]-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (CID 155505044) is methyl (6S,7S,8aS)-2-[3-(benzenesulfonyl)propanoyl]-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for methyl (6S,7S,8aS)-2-[3-(benzenesulfonyl)propanoyl]-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for methyl (6S,7S,8aS)-2-[3-(benzenesulfonyl)propanoyl]-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate is CC[C@H]1[C@@H](C(=O)OC)C[C@H]2CN(C(=O)CCS(=O)(=O)c3ccccc3)CC(=O)N21.
What is the InChIKey of methyl (6S,7S,8aS)-2-[3-(benzenesulfonyl)propanoyl]-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is STMBNEGMTJOKPL-XIRDDKMYSA-N. The full InChI is InChI=1S/C20H26N2O6S/c1-3-17-16(20(25)28-2)11-14-12-21(13-19(24)22(14)17)18(23)9-10-29(26,27)15-7-5-4-6-8-15/h4-8,14,16-17H,3,9-13H2,1-2H3/t14-,16-,17-/m0/s1.
What are the key properties of methyl (6S,7S,8aS)-2-[3-(benzenesulfonyl)propanoyl]-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
methyl (6S,7S,8aS)-2-[3-(benzenesulfonyl)propanoyl]-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 422.50 g/mol, XLogP of 0.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,7S,8aS)-2-[3-(benzenesulfonyl)propanoyl]-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 155505044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).