(1R,3S,3aR,6aS)-5-tert-butyl-5'-fluoro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C18H20FN3O3 — CID 7642248

IUPAC(1R,3S,3aR,6aS)-5-tert-butyl-5'-fluoro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESC[C@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@@H]21
InChIInChI=1S/C18H20FN3O3/c1-8-12-13(15(24)22(14(12)23)17(2,3)4)18(21-8)10-7-9(19)5-6-11(10)20-16(18)25/h5-8,12-13,21H,1-4H3,(H,20,25)/t8-,12-,13+,18-/m1/s1
InChIKeyFWNYGABLTFFVSY-DOHNZKJLSA-N
MW345.37 g/mol
LogP1.36
Rot. Bonds

About (1R,3S,3aR,6aS)-5-tert-butyl-5'-fluoro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1R,3S,3aR,6aS)-5-tert-butyl-5'-fluoro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 7642248) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is (1R,3S,3aR,6aS)-5-tert-butyl-5'-fluoro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3S,3aR,6aS)-5-tert-butyl-5'-fluoro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID7642248
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name(1R,3S,3aR,6aS)-5-tert-butyl-5'-fluoro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESC[C@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@@H]21
InChIInChI=1S/C18H20FN3O3/c1-8-12-13(15(24)22(14(12)23)17(2,3)4)18(21-8)10-7-9(19)5-6-11(10)20-16(18)25/h5-8,12-13,21H,1-4H3,(H,20,25)/t8-,12-,13+,18-/m1/s1
InChIKeyFWNYGABLTFFVSY-DOHNZKJLSA-N
XLogP1.36
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1S,3S,3aR,6aS)-5-tert-butyl-5'-chloro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7641578
5-tert-butyl-5'-ethyl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4901048
(1R,3R,3aR,6aS)-5-tert-butyl-5'-fluoro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7642241
(1S,3R,3aR,6aS)-5-tert-butyl-5'-fluoro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7642946
(1S,3R,3aR,6aS)-1-benzyl-5-tert-butyl-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7643737
(1S,3R,3aR,6aR)-5-(3-fluorophenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 6351191
(1S,3R,3aR,6aS)-5-tert-butyl-5'-fluoro-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7646327
5-tert-butyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4975740
(1R,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 41029246
3-(5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid
CID 4971917
(1S,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910927
(1S,3R,3aS,6aR)-5-tert-butyl-5'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 124825786

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,6aS)-5-tert-butyl-5'-fluoro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1R,3S,3aR,6aS)-5-tert-butyl-5'-fluoro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 7642248) is (1R,3S,3aR,6aS)-5-tert-butyl-5'-fluoro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1R,3S,3aR,6aS)-5-tert-butyl-5'-fluoro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1R,3S,3aR,6aS)-5-tert-butyl-5'-fluoro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is C[C@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@@H]21.
What is the InChIKey of (1R,3S,3aR,6aS)-5-tert-butyl-5'-fluoro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is FWNYGABLTFFVSY-DOHNZKJLSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-8-12-13(15(24)22(14(12)23)17(2,3)4)18(21-8)10-7-9(19)5-6-11(10)20-16(18)25/h5-8,12-13,21H,1-4H3,(H,20,25)/t8-,12-,13+,18-/m1/s1.
What are the key properties of (1R,3S,3aR,6aS)-5-tert-butyl-5'-fluoro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1R,3S,3aR,6aS)-5-tert-butyl-5'-fluoro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 345.37 g/mol, XLogP of 1.36, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aR,6aS)-5-tert-butyl-5'-fluoro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 7642248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).