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

C18H24N2O3 — CID 118738589

IUPACethyl (7S,8R,8aS)-2-acetyl-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(C)=O)C[C@H]12
InChIInChI=1S/C18H24N2O3/c1-3-23-18(22)17-15(14-7-5-4-6-8-14)11-20-10-9-19(13(2)21)12-16(17)20/h4-8,15-17H,3,9-12H2,1-2H3/t15-,16-,17-/m1/s1
InChIKeyOFLNYLMCXUHFLI-BRWVUGGUSA-N
MW316.40 g/mol
LogP1.50
Rot. Bonds3

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

ethyl (7S,8R,8aS)-2-acetyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate (PubChem CID 118738589) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethyl (7S,8R,8aS)-2-acetyl-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-acetyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate
PubChem CID118738589
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nameethyl (7S,8R,8aS)-2-acetyl-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(C)=O)C[C@H]12
InChIInChI=1S/C18H24N2O3/c1-3-23-18(22)17-15(14-7-5-4-6-8-14)11-20-10-9-19(13(2)21)12-16(17)20/h4-8,15-17H,3,9-12H2,1-2H3/t15-,16-,17-/m1/s1
InChIKeyOFLNYLMCXUHFLI-BRWVUGGUSA-N
XLogP1.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (7S,8R,8aS)-2-acetyl-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-acetyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate (CID 118738589) is ethyl (7S,8R,8aS)-2-acetyl-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-acetyl-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-acetyl-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(C)=O)C[C@H]12.
What is the InChIKey of ethyl (7S,8R,8aS)-2-acetyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate?
The InChIKey is OFLNYLMCXUHFLI-BRWVUGGUSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-3-23-18(22)17-15(14-7-5-4-6-8-14)11-20-10-9-19(13(2)21)12-16(17)20/h4-8,15-17H,3,9-12H2,1-2H3/t15-,16-,17-/m1/s1.
What are the key properties of ethyl (7S,8R,8aS)-2-acetyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate?
ethyl (7S,8R,8aS)-2-acetyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 1.50, 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-acetyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate is sourced from PubChem (CID 118738589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).