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

C17H19FN2O4 — CID 118435881

IUPAC(3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid
SMILESC[C@@H]1C(=O)N2[C@@H](c3ccc(F)cc3)[C@@](C)(C(=O)O)C[C@H]2C(=O)N1C
InChIInChI=1S/C17H19FN2O4/c1-9-14(21)20-12(15(22)19(9)3)8-17(2,16(23)24)13(20)10-4-6-11(18)7-5-10/h4-7,9,12-13H,8H2,1-3H3,(H,23,24)/t9-,12+,13+,17+/m1/s1
InChIKeyDCPKHYKNGLWMRU-KJUWYFRYSA-N
MW334.35 g/mol
LogP1.42
Rot. Bonds2

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

(3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid (PubChem CID 118435881) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name(3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid
PubChem CID118435881
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Name(3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid
SMILESC[C@@H]1C(=O)N2[C@@H](c3ccc(F)cc3)[C@@](C)(C(=O)O)C[C@H]2C(=O)N1C
InChIInChI=1S/C17H19FN2O4/c1-9-14(21)20-12(15(22)19(9)3)8-17(2,16(23)24)13(20)10-4-6-11(18)7-5-10/h4-7,9,12-13H,8H2,1-3H3,(H,23,24)/t9-,12+,13+,17+/m1/s1
InChIKeyDCPKHYKNGLWMRU-KJUWYFRYSA-N
XLogP1.42
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid?
The IUPAC name of (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid (CID 118435881) is (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid?
The canonical SMILES for (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid is C[C@@H]1C(=O)N2[C@@H](c3ccc(F)cc3)[C@@](C)(C(=O)O)C[C@H]2C(=O)N1C.
What is the InChIKey of (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid?
The InChIKey is DCPKHYKNGLWMRU-KJUWYFRYSA-N. The full InChI is InChI=1S/C17H19FN2O4/c1-9-14(21)20-12(15(22)19(9)3)8-17(2,16(23)24)13(20)10-4-6-11(18)7-5-10/h4-7,9,12-13H,8H2,1-3H3,(H,23,24)/t9-,12+,13+,17+/m1/s1.
What are the key properties of (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid?
(3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid has a molecular weight of 334.35 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 118435881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).