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

C19H27N3O3 — CID 118738591

IUPACethyl (7S,8R,8aS)-2-(dimethylcarbamoyl)-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(C(=O)N(C)C)C[C@H]12
InChIInChI=1S/C19H27N3O3/c1-4-25-18(23)17-15(14-8-6-5-7-9-14)12-21-10-11-22(13-16(17)21)19(24)20(2)3/h5-9,15-17H,4,10-13H2,1-3H3/t15-,16-,17-/m1/s1
InChIKeyGHGXIIMGENFHAS-BRWVUGGUSA-N
MW345.44 g/mol
LogP1.63
Rot. Bonds3

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

ethyl (7S,8R,8aS)-2-(dimethylcarbamoyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate (PubChem CID 118738591) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl (7S,8R,8aS)-2-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate
PubChem CID118738591
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Nameethyl (7S,8R,8aS)-2-(dimethylcarbamoyl)-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(C(=O)N(C)C)C[C@H]12
InChIInChI=1S/C19H27N3O3/c1-4-25-18(23)17-15(14-8-6-5-7-9-14)12-21-10-11-22(13-16(17)21)19(24)20(2)3/h5-9,15-17H,4,10-13H2,1-3H3/t15-,16-,17-/m1/s1
InChIKeyGHGXIIMGENFHAS-BRWVUGGUSA-N
XLogP1.63
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (7S,8R,8aS)-2-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate (CID 118738591) is ethyl (7S,8R,8aS)-2-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-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(C(=O)N(C)C)C[C@H]12.
What is the InChIKey of ethyl (7S,8R,8aS)-2-(dimethylcarbamoyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate?
The InChIKey is GHGXIIMGENFHAS-BRWVUGGUSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-4-25-18(23)17-15(14-8-6-5-7-9-14)12-21-10-11-22(13-16(17)21)19(24)20(2)3/h5-9,15-17H,4,10-13H2,1-3H3/t15-,16-,17-/m1/s1.
What are the key properties of ethyl (7S,8R,8aS)-2-(dimethylcarbamoyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate?
ethyl (7S,8R,8aS)-2-(dimethylcarbamoyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S,8R,8aS)-2-(dimethylcarbamoyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate is sourced from PubChem (CID 118738591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).