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

C20H26N2O3 — CID 118738590

IUPACethyl (7S,8R,8aS)-2-(cyclopropanecarbonyl)-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)C3CC3)C[C@H]12
InChIInChI=1S/C20H26N2O3/c1-2-25-20(24)18-16(14-6-4-3-5-7-14)12-21-10-11-22(13-17(18)21)19(23)15-8-9-15/h3-7,15-18H,2,8-13H2,1H3/t16-,17-,18-/m1/s1
InChIKeyCNZQDSDREJHRPK-KZNAEPCWSA-N
MW342.44 g/mol
LogP1.89
Rot. Bonds4

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

ethyl (7S,8R,8aS)-2-(cyclopropanecarbonyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate (PubChem CID 118738590) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is ethyl (7S,8R,8aS)-2-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate
PubChem CID118738590
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Nameethyl (7S,8R,8aS)-2-(cyclopropanecarbonyl)-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)C3CC3)C[C@H]12
InChIInChI=1S/C20H26N2O3/c1-2-25-20(24)18-16(14-6-4-3-5-7-14)12-21-10-11-22(13-17(18)21)19(23)15-8-9-15/h3-7,15-18H,2,8-13H2,1H3/t16-,17-,18-/m1/s1
InChIKeyCNZQDSDREJHRPK-KZNAEPCWSA-N
XLogP1.89
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (7S,8R,8aS)-2-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate (CID 118738590) is ethyl (7S,8R,8aS)-2-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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)C3CC3)C[C@H]12.
What is the InChIKey of ethyl (7S,8R,8aS)-2-(cyclopropanecarbonyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate?
The InChIKey is CNZQDSDREJHRPK-KZNAEPCWSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-2-25-20(24)18-16(14-6-4-3-5-7-14)12-21-10-11-22(13-17(18)21)19(23)15-8-9-15/h3-7,15-18H,2,8-13H2,1H3/t16-,17-,18-/m1/s1.
What are the key properties of ethyl (7S,8R,8aS)-2-(cyclopropanecarbonyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate?
ethyl (7S,8R,8aS)-2-(cyclopropanecarbonyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 1.89, 4 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-(cyclopropanecarbonyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate is sourced from PubChem (CID 118738590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).