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

C18H24N2O4 — CID 155900882

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)CN2CCN(C(=O)OC)C[C@H]12
InChIInChI=1S/C18H24N2O4/c1-3-24-17(21)16-14(13-7-5-4-6-8-13)11-19-9-10-20(12-15(16)19)18(22)23-2/h4-8,14-16H,3,9-12H2,1-2H3/t14-,15-,16-/m1/s1
InChIKeyNXARRUTYIORTLT-BZUAXINKSA-N
MW332.40 g/mol
LogP1.72
Rot. Bonds3

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

8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate (PubChem CID 155900882) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate
PubChem CID155900882
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)CN2CCN(C(=O)OC)C[C@H]12
InChIInChI=1S/C18H24N2O4/c1-3-24-17(21)16-14(13-7-5-4-6-8-13)11-19-9-10-20(12-15(16)19)18(22)23-2/h4-8,14-16H,3,9-12H2,1-2H3/t14-,15-,16-/m1/s1
InChIKeyNXARRUTYIORTLT-BZUAXINKSA-N
XLogP1.72
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate?
The IUPAC name of 8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate (CID 155900882) is 8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate.
What is the SMILES notation for 8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate?
The canonical SMILES for 8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2)CN2CCN(C(=O)OC)C[C@H]12.
What is the InChIKey of 8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate?
The InChIKey is NXARRUTYIORTLT-BZUAXINKSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-3-24-17(21)16-14(13-7-5-4-6-8-13)11-19-9-10-20(12-15(16)19)18(22)23-2/h4-8,14-16H,3,9-12H2,1-2H3/t14-,15-,16-/m1/s1.
What are the key properties of 8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate?
8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate has a molecular weight of 332.40 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate is sourced from PubChem (CID 155900882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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