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

C23H25FN2O3 — CID 155508724

IUPACmethyl (6R,7S,8aS)-2-[(3-fluoro-4-methylphenyl)methyl]-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(Cc3ccc(C)c(F)c3)CC(=O)N2[C@H]1c1ccccc1
InChIInChI=1S/C23H25FN2O3/c1-15-8-9-16(10-20(15)24)12-25-13-18-11-19(23(28)29-2)22(26(18)21(27)14-25)17-6-4-3-5-7-17/h3-10,18-19,22H,11-14H2,1-2H3/t18-,19-,22-/m0/s1
InChIKeyVRTVHXUHKADXHJ-IPJJNNNSSA-N
MW396.46 g/mol
LogP3.08
Rot. Bonds4

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

methyl (6R,7S,8aS)-2-[(3-fluoro-4-methylphenyl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (PubChem CID 155508724) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is methyl (6R,7S,8aS)-2-[(3-fluoro-4-methylphenyl)methyl]-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-[(3-fluoro-4-methylphenyl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
PubChem CID155508724
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Namemethyl (6R,7S,8aS)-2-[(3-fluoro-4-methylphenyl)methyl]-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(Cc3ccc(C)c(F)c3)CC(=O)N2[C@H]1c1ccccc1
InChIInChI=1S/C23H25FN2O3/c1-15-8-9-16(10-20(15)24)12-25-13-18-11-19(23(28)29-2)22(26(18)21(27)14-25)17-6-4-3-5-7-17/h3-10,18-19,22H,11-14H2,1-2H3/t18-,19-,22-/m0/s1
InChIKeyVRTVHXUHKADXHJ-IPJJNNNSSA-N
XLogP3.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (6R,7S,8aS)-2-[(3-fluoro-4-methylphenyl)methyl]-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-[(3-fluoro-4-methylphenyl)methyl]-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-[(3-fluoro-4-methylphenyl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (CID 155508724) is methyl (6R,7S,8aS)-2-[(3-fluoro-4-methylphenyl)methyl]-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-[(3-fluoro-4-methylphenyl)methyl]-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-[(3-fluoro-4-methylphenyl)methyl]-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(Cc3ccc(C)c(F)c3)CC(=O)N2[C@H]1c1ccccc1.
What is the InChIKey of methyl (6R,7S,8aS)-2-[(3-fluoro-4-methylphenyl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is VRTVHXUHKADXHJ-IPJJNNNSSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-15-8-9-16(10-20(15)24)12-25-13-18-11-19(23(28)29-2)22(26(18)21(27)14-25)17-6-4-3-5-7-17/h3-10,18-19,22H,11-14H2,1-2H3/t18-,19-,22-/m0/s1.
What are the key properties of methyl (6R,7S,8aS)-2-[(3-fluoro-4-methylphenyl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
methyl (6R,7S,8aS)-2-[(3-fluoro-4-methylphenyl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 396.46 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7S,8aS)-2-[(3-fluoro-4-methylphenyl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 155508724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).