methyl (6R,7S,8aS)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate

C21H23N3O5 — CID 154815986

IUPACmethyl (6R,7S,8aS)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCCc1ocnc1C(=O)N1CC(=O)N2[C@@H](C[C@H](C(=O)OC)[C@@H]2c2ccccc2)C1
InChIInChI=1S/C21H23N3O5/c1-3-16-18(22-12-29-16)20(26)23-10-14-9-15(21(27)28-2)19(24(14)17(25)11-23)13-7-5-4-6-8-13/h4-8,12,14-15,19H,3,9-11H2,1-2H3/t14-,15-,19-/m0/s1
InChIKeyCCSBWYSZNVXDMO-DOXZYTNZSA-N
MW397.43 g/mol
LogP1.82
Rot. Bonds4

About methyl (6R,7S,8aS)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate

methyl (6R,7S,8aS)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (PubChem CID 154815986) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl (6R,7S,8aS)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-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-(5-ethyl-1,3-oxazole-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
PubChem CID154815986
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Namemethyl (6R,7S,8aS)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCCc1ocnc1C(=O)N1CC(=O)N2[C@@H](C[C@H](C(=O)OC)[C@@H]2c2ccccc2)C1
InChIInChI=1S/C21H23N3O5/c1-3-16-18(22-12-29-16)20(26)23-10-14-9-15(21(27)28-2)19(24(14)17(25)11-23)13-7-5-4-6-8-13/h4-8,12,14-15,19H,3,9-11H2,1-2H3/t14-,15-,19-/m0/s1
InChIKeyCCSBWYSZNVXDMO-DOXZYTNZSA-N
XLogP1.82
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (6R,7S,8aS)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate with MolForge

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Related Compounds

methyl (6R,7S,8aS)-2-(2-ethylpyrazole-3-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 155496107
methyl (6R,7S,8aS)-2-(1,2-oxazole-3-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 155496512
methyl (6R,7S,8aS)-2-(6-methylpyridine-3-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 155495497
methyl (6R,7S,8aS)-2-(2-fluorobenzoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 154820289
methyl (6R,7S,8aS)-2-[2-(dimethylamino)acetyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 155915658
methyl (6R,7S,8aS)-2-(1,5-dimethylpyrazole-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 155505649
methyl (6R,7S,8aS)-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 154819150
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
methyl (6R,7S,8aS)-2-(2-acetamido-2-methylpropanoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 155493496
methyl (6R,7S,8aS)-2-[3-(2-methylpyrazol-3-yl)propanoyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 155506002
acetic acid;methyl (6R,7S,8aS)-2-(1-methyl-2-oxopyridine-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 163334736
methyl (6R,7S,8aS)-4-oxo-2-[2-(2-oxopyrrolidin-1-yl)acetyl]-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 155499356

Frequently Asked Questions

What is the IUPAC name of methyl (6R,7S,8aS)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-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-(5-ethyl-1,3-oxazole-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (CID 154815986) is methyl (6R,7S,8aS)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-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-(5-ethyl-1,3-oxazole-4-carbonyl)-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-(5-ethyl-1,3-oxazole-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate is CCc1ocnc1C(=O)N1CC(=O)N2[C@@H](C[C@H](C(=O)OC)[C@@H]2c2ccccc2)C1.
What is the InChIKey of methyl (6R,7S,8aS)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is CCSBWYSZNVXDMO-DOXZYTNZSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-3-16-18(22-12-29-16)20(26)23-10-14-9-15(21(27)28-2)19(24(14)17(25)11-23)13-7-5-4-6-8-13/h4-8,12,14-15,19H,3,9-11H2,1-2H3/t14-,15-,19-/m0/s1.
What are the key properties of methyl (6R,7S,8aS)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
methyl (6R,7S,8aS)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7S,8aS)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 154815986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).