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

C21H27FN2O4 — CID 175347191

IUPACtert-butyl (8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCC1C(=O)N2C(c3ccc(F)cc3)C(C)(C(=O)OC(C)(C)C)C[C@H]2C(=O)N1C
InChIInChI=1S/C21H27FN2O4/c1-12-17(25)24-15(18(26)23(12)6)11-21(5,19(27)28-20(2,3)4)16(24)13-7-9-14(22)10-8-13/h7-10,12,15-16H,11H2,1-6H3/t12?,15-,16?,21?/m0/s1
InChIKeyIQNBJTJMSNMABG-QYXGBYDGSA-N
MW390.46 g/mol
LogP2.68
Rot. Bonds2

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

tert-butyl (8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate (PubChem CID 175347191) has the molecular formula C21H27FN2O4 and a molecular weight of 390.46 g/mol. Its IUPAC name is tert-butyl (8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
PubChem CID175347191
Molecular FormulaC21H27FN2O4
Molecular Weight390.46 g/mol
Exact Mass390.20
IUPAC Nametert-butyl (8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCC1C(=O)N2C(c3ccc(F)cc3)C(C)(C(=O)OC(C)(C)C)C[C@H]2C(=O)N1C
InChIInChI=1S/C21H27FN2O4/c1-12-17(25)24-15(18(26)23(12)6)11-21(5,19(27)28-20(2,3)4)16(24)13-7-9-14(22)10-8-13/h7-10,12,15-16H,11H2,1-6H3/t12?,15-,16?,21?/m0/s1
InChIKeyIQNBJTJMSNMABG-QYXGBYDGSA-N
XLogP2.68
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl (8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate (CID 175347191) is tert-butyl (8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl (8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl (8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate is CC1C(=O)N2C(c3ccc(F)cc3)C(C)(C(=O)OC(C)(C)C)C[C@H]2C(=O)N1C.
What is the InChIKey of tert-butyl (8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is IQNBJTJMSNMABG-QYXGBYDGSA-N. The full InChI is InChI=1S/C21H27FN2O4/c1-12-17(25)24-15(18(26)23(12)6)11-21(5,19(27)28-20(2,3)4)16(24)13-7-9-14(22)10-8-13/h7-10,12,15-16H,11H2,1-6H3/t12?,15-,16?,21?/m0/s1.
What are the key properties of tert-butyl (8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
tert-butyl (8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 175347191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).