methyl (6R,7S,8aS)-2-(2-fluoro-4-hydroxybenzoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate

C22H21FN2O5 — CID 154815867

IUPACmethyl (6R,7S,8aS)-2-(2-fluoro-4-hydroxybenzoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CN(C(=O)c3ccc(O)cc3F)CC(=O)N2[C@H]1c1ccccc1
InChIInChI=1S/C22H21FN2O5/c1-30-22(29)17-9-14-11-24(21(28)16-8-7-15(26)10-18(16)23)12-19(27)25(14)20(17)13-5-3-2-4-6-13/h2-8,10,14,17,20,26H,9,11-12H2,1H3/t14-,17-,20-/m0/s1
InChIKeyKEIIYBFUAXCLCV-VHFSOBRXSA-N
MW412.42 g/mol
LogP2.12
Rot. Bonds3

About methyl (6R,7S,8aS)-2-(2-fluoro-4-hydroxybenzoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate

methyl (6R,7S,8aS)-2-(2-fluoro-4-hydroxybenzoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (PubChem CID 154815867) has the molecular formula C22H21FN2O5 and a molecular weight of 412.42 g/mol. Its IUPAC name is methyl (6R,7S,8aS)-2-(2-fluoro-4-hydroxybenzoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Namemethyl (6R,7S,8aS)-2-(2-fluoro-4-hydroxybenzoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
PubChem CID154815867
Molecular FormulaC22H21FN2O5
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Namemethyl (6R,7S,8aS)-2-(2-fluoro-4-hydroxybenzoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CN(C(=O)c3ccc(O)cc3F)CC(=O)N2[C@H]1c1ccccc1
InChIInChI=1S/C22H21FN2O5/c1-30-22(29)17-9-14-11-24(21(28)16-8-7-15(26)10-18(16)23)12-19(27)25(14)20(17)13-5-3-2-4-6-13/h2-8,10,14,17,20,26H,9,11-12H2,1H3/t14-,17-,20-/m0/s1
InChIKeyKEIIYBFUAXCLCV-VHFSOBRXSA-N
XLogP2.12
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (6R,7S,8aS)-2-(2-fluoro-4-hydroxybenzoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6R,7S,8aS)-2-(2-fluoro-4-hydroxybenzoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of methyl (6R,7S,8aS)-2-(2-fluoro-4-hydroxybenzoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (CID 154815867) is methyl (6R,7S,8aS)-2-(2-fluoro-4-hydroxybenzoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for methyl (6R,7S,8aS)-2-(2-fluoro-4-hydroxybenzoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for methyl (6R,7S,8aS)-2-(2-fluoro-4-hydroxybenzoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate is COC(=O)[C@H]1C[C@H]2CN(C(=O)c3ccc(O)cc3F)CC(=O)N2[C@H]1c1ccccc1.
What is the InChIKey of methyl (6R,7S,8aS)-2-(2-fluoro-4-hydroxybenzoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is KEIIYBFUAXCLCV-VHFSOBRXSA-N. The full InChI is InChI=1S/C22H21FN2O5/c1-30-22(29)17-9-14-11-24(21(28)16-8-7-15(26)10-18(16)23)12-19(27)25(14)20(17)13-5-3-2-4-6-13/h2-8,10,14,17,20,26H,9,11-12H2,1H3/t14-,17-,20-/m0/s1.
What are the key properties of methyl (6R,7S,8aS)-2-(2-fluoro-4-hydroxybenzoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
methyl (6R,7S,8aS)-2-(2-fluoro-4-hydroxybenzoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 412.42 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7S,8aS)-2-(2-fluoro-4-hydroxybenzoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 154815867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).