methyl (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,8a-trimethyl-1,4-dioxo-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate

C18H21FN2O4 — CID 90109017

IUPACmethyl (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,8a-trimethyl-1,4-dioxo-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCOC(=O)[C@H]1C[C@@]2(C)C(=O)N(C)[C@H](C)C(=O)N2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O4/c1-10-15(22)21-14(11-5-7-12(19)8-6-11)13(16(23)25-4)9-18(21,2)17(24)20(10)3/h5-8,10,13-14H,9H2,1-4H3/t10-,13+,14-,18+/m1/s1
InChIKeyKWOHBBVOTOCEEC-OAGQMLSPSA-N
MW348.37 g/mol
LogP1.51
Rot. Bonds2

About methyl (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,8a-trimethyl-1,4-dioxo-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate

methyl (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,8a-trimethyl-1,4-dioxo-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate (PubChem CID 90109017) has the molecular formula C18H21FN2O4 and a molecular weight of 348.37 g/mol. Its IUPAC name is methyl (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,8a-trimethyl-1,4-dioxo-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,8a-trimethyl-1,4-dioxo-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
PubChem CID90109017
Molecular FormulaC18H21FN2O4
Molecular Weight348.37 g/mol
Exact Mass348.15
IUPAC Namemethyl (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,8a-trimethyl-1,4-dioxo-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCOC(=O)[C@H]1C[C@@]2(C)C(=O)N(C)[C@H](C)C(=O)N2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O4/c1-10-15(22)21-14(11-5-7-12(19)8-6-11)13(16(23)25-4)9-18(21,2)17(24)20(10)3/h5-8,10,13-14H,9H2,1-4H3/t10-,13+,14-,18+/m1/s1
InChIKeyKWOHBBVOTOCEEC-OAGQMLSPSA-N
XLogP1.51
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,8a-trimethyl-1,4-dioxo-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,8a-trimethyl-1,4-dioxo-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of methyl (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,8a-trimethyl-1,4-dioxo-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate (CID 90109017) is methyl (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,8a-trimethyl-1,4-dioxo-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for methyl (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,8a-trimethyl-1,4-dioxo-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for methyl (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,8a-trimethyl-1,4-dioxo-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate is COC(=O)[C@H]1C[C@@]2(C)C(=O)N(C)[C@H](C)C(=O)N2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,8a-trimethyl-1,4-dioxo-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is KWOHBBVOTOCEEC-OAGQMLSPSA-N. The full InChI is InChI=1S/C18H21FN2O4/c1-10-15(22)21-14(11-5-7-12(19)8-6-11)13(16(23)25-4)9-18(21,2)17(24)20(10)3/h5-8,10,13-14H,9H2,1-4H3/t10-,13+,14-,18+/m1/s1.
What are the key properties of methyl (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,8a-trimethyl-1,4-dioxo-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
methyl (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,8a-trimethyl-1,4-dioxo-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 348.37 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,8a-trimethyl-1,4-dioxo-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 90109017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).