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

C20H27FN2O2 — CID 134574710

IUPAC(3R,6S,7R,8aS)-7-tert-butyl-6-(4-fluorophenyl)-2,3,7-trimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC[C@@H]1C(=O)N2[C@@H](c3ccc(F)cc3)[C@@](C)(C(C)(C)C)C[C@H]2C(=O)N1C
InChIInChI=1S/C20H27FN2O2/c1-12-17(24)23-15(18(25)22(12)6)11-20(5,19(2,3)4)16(23)13-7-9-14(21)10-8-13/h7-10,12,15-16H,11H2,1-6H3/t12-,15+,16+,20+/m1/s1
InChIKeyCEBJCFLGZIFXGJ-MPBUKGMASA-N
MW346.45 g/mol
LogP3.38
Rot. Bonds1

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

(3R,6S,7R,8aS)-7-tert-butyl-6-(4-fluorophenyl)-2,3,7-trimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 134574710) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is (3R,6S,7R,8aS)-7-tert-butyl-6-(4-fluorophenyl)-2,3,7-trimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3R,6S,7R,8aS)-7-tert-butyl-6-(4-fluorophenyl)-2,3,7-trimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID134574710
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC Name(3R,6S,7R,8aS)-7-tert-butyl-6-(4-fluorophenyl)-2,3,7-trimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC[C@@H]1C(=O)N2[C@@H](c3ccc(F)cc3)[C@@](C)(C(C)(C)C)C[C@H]2C(=O)N1C
InChIInChI=1S/C20H27FN2O2/c1-12-17(24)23-15(18(25)22(12)6)11-20(5,19(2,3)4)16(23)13-7-9-14(21)10-8-13/h7-10,12,15-16H,11H2,1-6H3/t12-,15+,16+,20+/m1/s1
InChIKeyCEBJCFLGZIFXGJ-MPBUKGMASA-N
XLogP3.38
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

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CID 25011733
(3S,6S,8aS)-6-[(2S)-2-aminopropanamido]-N-(diphenylmethyl)-5-oxo-octahydroindolizine-3-carboxamide
CID 11166423
(3S,6S,8aS)-6-[(2S)-2-aminopropanamido]-N-benzyl-5-oxo-octahydroindolizine-3-carboxamide
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(3S,6S,8aS)-6-[(2S)-2-aminobutanamido]-N-benzyl-5-oxo-octahydroindolizine-3-carboxamide
CID 11440194
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CID 44316712
1-[(S)-3-(Pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-heptane-1,6-dione
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(3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3R,6S,7R,8aS)-7-tert-butyl-6-(4-fluorophenyl)-2,3,7-trimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3R,6S,7R,8aS)-7-tert-butyl-6-(4-fluorophenyl)-2,3,7-trimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 134574710) is (3R,6S,7R,8aS)-7-tert-butyl-6-(4-fluorophenyl)-2,3,7-trimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3R,6S,7R,8aS)-7-tert-butyl-6-(4-fluorophenyl)-2,3,7-trimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3R,6S,7R,8aS)-7-tert-butyl-6-(4-fluorophenyl)-2,3,7-trimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione is C[C@@H]1C(=O)N2[C@@H](c3ccc(F)cc3)[C@@](C)(C(C)(C)C)C[C@H]2C(=O)N1C.
What is the InChIKey of (3R,6S,7R,8aS)-7-tert-butyl-6-(4-fluorophenyl)-2,3,7-trimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is CEBJCFLGZIFXGJ-MPBUKGMASA-N. The full InChI is InChI=1S/C20H27FN2O2/c1-12-17(24)23-15(18(25)22(12)6)11-20(5,19(2,3)4)16(23)13-7-9-14(21)10-8-13/h7-10,12,15-16H,11H2,1-6H3/t12-,15+,16+,20+/m1/s1.
What are the key properties of (3R,6S,7R,8aS)-7-tert-butyl-6-(4-fluorophenyl)-2,3,7-trimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3R,6S,7R,8aS)-7-tert-butyl-6-(4-fluorophenyl)-2,3,7-trimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 346.45 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7R,8aS)-7-tert-butyl-6-(4-fluorophenyl)-2,3,7-trimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 134574710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).