(3S,3'aR,8'aS,8'bS)-2'-[(2S)-butan-2-yl]-5-fluorospiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione

C20H23FN3O3+ — CID 11910648

IUPAC(3S,3'aR,8'aS,8'bS)-2'-[(2S)-butan-2-yl]-5-fluorospiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione
SMILESCC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccc(F)cc31)[NH+]1CCC[C@@H]21
InChIInChI=1S/C20H22FN3O3/c1-3-10(2)24-17(25)15-14-5-4-8-23(14)20(16(15)18(24)26)12-9-11(21)6-7-13(12)22-19(20)27/h6-7,9-10,14-16H,3-5,8H2,1-2H3,(H,22,27)/p+1/t10-,14-,15+,16-,20+/m0/s1
InChIKeyXWLQFAKSDIEBEW-DUBGADTFSA-O
MW372.42 g/mol
LogP0.43
Rot. Bonds2

About (3S,3'aR,8'aS,8'bS)-2'-[(2S)-butan-2-yl]-5-fluorospiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione

(3S,3'aR,8'aS,8'bS)-2'-[(2S)-butan-2-yl]-5-fluorospiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione (PubChem CID 11910648) has the molecular formula C20H23FN3O3+ and a molecular weight of 372.42 g/mol. Its IUPAC name is (3S,3'aR,8'aS,8'bS)-2'-[(2S)-butan-2-yl]-5-fluorospiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione.

Molecular Properties

Compound Name(3S,3'aR,8'aS,8'bS)-2'-[(2S)-butan-2-yl]-5-fluorospiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione
PubChem CID11910648
Molecular FormulaC20H23FN3O3+
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name(3S,3'aR,8'aS,8'bS)-2'-[(2S)-butan-2-yl]-5-fluorospiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione
SMILESCC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccc(F)cc31)[NH+]1CCC[C@@H]21
InChIInChI=1S/C20H22FN3O3/c1-3-10(2)24-17(25)15-14-5-4-8-23(14)20(16(15)18(24)26)12-9-11(21)6-7-13(12)22-19(20)27/h6-7,9-10,14-16H,3-5,8H2,1-2H3,(H,22,27)/p+1/t10-,14-,15+,16-,20+/m0/s1
InChIKeyXWLQFAKSDIEBEW-DUBGADTFSA-O
XLogP0.43
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3'aR,8'aS,8'bS)-2'-[(2S)-butan-2-yl]-5-fluorospiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione with MolForge

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Related Compounds

(3S,3'aR,8'aS,8'bR)-5-fluoro-2'-(4-fluorophenyl)spiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione
CID 11898956
(3S,3'aR,8'aS,8'bS)-5-fluoro-2'-(2-methoxyethyl)spiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione
CID 11910307
(1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-fluoro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910197
(3S,3'aR,8'aS,8'bS)-5-ethyl-2'-phenylspiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione
CID 7662046
(3R,3'aS,8'aR,8'bS)-2'-(4-fluorophenyl)spiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione
CID 7347173
(1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910633
(3S,3'aR,8'aS,8'bS)-2'-butylspiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione
CID 11910590
(1R,3R,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51555192
(3S,3'aR,8'aS,8'bS)-2'-(2,4-dimethylphenyl)-5-methylspiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione
CID 11875662
(3S,3'aS,8'aR,8'bR)-5-chloro-2'-phenylspiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione
CID 2001873
(3S,3'aR,8'aS,8'bS)-2'-(2,6-dimethylphenyl)spiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione
CID 11909427
(3R,3'aR,8'aS,8'bS)-2'-(2,5-dichlorophenyl)spiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione
CID 2018172

Frequently Asked Questions

What is the IUPAC name of (3S,3'aR,8'aS,8'bS)-2'-[(2S)-butan-2-yl]-5-fluorospiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione?
The IUPAC name of (3S,3'aR,8'aS,8'bS)-2'-[(2S)-butan-2-yl]-5-fluorospiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione (CID 11910648) is (3S,3'aR,8'aS,8'bS)-2'-[(2S)-butan-2-yl]-5-fluorospiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione.
What is the SMILES notation for (3S,3'aR,8'aS,8'bS)-2'-[(2S)-butan-2-yl]-5-fluorospiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione?
The canonical SMILES for (3S,3'aR,8'aS,8'bS)-2'-[(2S)-butan-2-yl]-5-fluorospiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione is CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccc(F)cc31)[NH+]1CCC[C@@H]21.
What is the InChIKey of (3S,3'aR,8'aS,8'bS)-2'-[(2S)-butan-2-yl]-5-fluorospiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione?
The InChIKey is XWLQFAKSDIEBEW-DUBGADTFSA-O. The full InChI is InChI=1S/C20H22FN3O3/c1-3-10(2)24-17(25)15-14-5-4-8-23(14)20(16(15)18(24)26)12-9-11(21)6-7-13(12)22-19(20)27/h6-7,9-10,14-16H,3-5,8H2,1-2H3,(H,22,27)/p+1/t10-,14-,15+,16-,20+/m0/s1.
What are the key properties of (3S,3'aR,8'aS,8'bS)-2'-[(2S)-butan-2-yl]-5-fluorospiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione?
(3S,3'aR,8'aS,8'bS)-2'-[(2S)-butan-2-yl]-5-fluorospiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione has a molecular weight of 372.42 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'aR,8'aS,8'bS)-2'-[(2S)-butan-2-yl]-5-fluorospiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione is sourced from PubChem (CID 11910648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).