ethyl (7S,8R,8aS)-2-methylsulfonyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate

C17H24N2O4S — CID 118738592

IUPACethyl (7S,8R,8aS)-2-methylsulfonyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)CN2CCN(S(C)(=O)=O)C[C@H]12
InChIInChI=1S/C17H24N2O4S/c1-3-23-17(20)16-14(13-7-5-4-6-8-13)11-18-9-10-19(12-15(16)18)24(2,21)22/h4-8,14-16H,3,9-12H2,1-2H3/t14-,15-,16-/m1/s1
InChIKeySASDPCFWAKALOO-BZUAXINKSA-N
MW352.46 g/mol
LogP0.91
Rot. Bonds4

About ethyl (7S,8R,8aS)-2-methylsulfonyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate

ethyl (7S,8R,8aS)-2-methylsulfonyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate (PubChem CID 118738592) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is ethyl (7S,8R,8aS)-2-methylsulfonyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate.

Molecular Properties

Compound Nameethyl (7S,8R,8aS)-2-methylsulfonyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate
PubChem CID118738592
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Nameethyl (7S,8R,8aS)-2-methylsulfonyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)CN2CCN(S(C)(=O)=O)C[C@H]12
InChIInChI=1S/C17H24N2O4S/c1-3-23-17(20)16-14(13-7-5-4-6-8-13)11-18-9-10-19(12-15(16)18)24(2,21)22/h4-8,14-16H,3,9-12H2,1-2H3/t14-,15-,16-/m1/s1
InChIKeySASDPCFWAKALOO-BZUAXINKSA-N
XLogP0.91
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (7S,8R,8aS)-2-methylsulfonyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate with MolForge

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Related Compounds

ethyl (7S,8R,8aS)-8-phenyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 118738587
ethyl (7S,8R,8aS)-7-phenyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-8-carboxylate
CID 118738588
ethyl (7S,8R,8aS)-2-acetyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate
CID 118738589
ethyl (7S,8R,8aS)-2-(cyclopropanecarbonyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate
CID 118738590
ethyl (7S,8R,8aS)-2-(dimethylcarbamoyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate
CID 118738591
8-O-ethyl 2-O-methyl (7R,8S,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate
CID 118738593
methyl (4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfinyl)amino]propan-2-yl]pyrrolidine-3-carboxylate
CID 129182797
(3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylic acid
CID 140907723
methyl (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylate
CID 140907756
methyl (4R)-4-(2,4-difluorophenyl)-1-[1-(methanesulfonamido)-2-methylpropan-2-yl]pyrrolidine-3-carboxylate
CID 156215152
Diethyl 3-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-dicarboxylate
CID 154723138
ethyl (7S,8R,8aS)-2-(dimethylcarbamoyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate
CID 132452764

Frequently Asked Questions

What is the IUPAC name of ethyl (7S,8R,8aS)-2-methylsulfonyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate?
The IUPAC name of ethyl (7S,8R,8aS)-2-methylsulfonyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate (CID 118738592) is ethyl (7S,8R,8aS)-2-methylsulfonyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate.
What is the SMILES notation for ethyl (7S,8R,8aS)-2-methylsulfonyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate?
The canonical SMILES for ethyl (7S,8R,8aS)-2-methylsulfonyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2)CN2CCN(S(C)(=O)=O)C[C@H]12.
What is the InChIKey of ethyl (7S,8R,8aS)-2-methylsulfonyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate?
The InChIKey is SASDPCFWAKALOO-BZUAXINKSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-3-23-17(20)16-14(13-7-5-4-6-8-13)11-18-9-10-19(12-15(16)18)24(2,21)22/h4-8,14-16H,3,9-12H2,1-2H3/t14-,15-,16-/m1/s1.
What are the key properties of ethyl (7S,8R,8aS)-2-methylsulfonyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate?
ethyl (7S,8R,8aS)-2-methylsulfonyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate has a molecular weight of 352.46 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S,8R,8aS)-2-methylsulfonyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate is sourced from PubChem (CID 118738592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).