ethyl 4-[(3S,3'aR,8'aS,8'bS)-5-fluoro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate

C25H22FN3O5 — CID 98072707

IUPACethyl 4-[(3S,3'aR,8'aS,8'bS)-5-fluoro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@]2(C(=O)Nc4ccc(F)cc42)N2CCC[C@@H]32)cc1
InChIInChI=1S/C25H22FN3O5/c1-2-34-23(32)13-5-8-15(9-6-13)29-21(30)19-18-4-3-11-28(18)25(20(19)22(29)31)16-12-14(26)7-10-17(16)27-24(25)33/h5-10,12,18-20H,2-4,11H2,1H3,(H,27,33)/t18-,19+,20-,25+/m0/s1
InChIKeyKUIZFCYTWLYTDP-PBQROFAYSA-N
MW463.47 g/mol
LogP2.43
Rot. Bonds3

About ethyl 4-[(3S,3'aR,8'aS,8'bS)-5-fluoro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate

ethyl 4-[(3S,3'aR,8'aS,8'bS)-5-fluoro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate (PubChem CID 98072707) has the molecular formula C25H22FN3O5 and a molecular weight of 463.47 g/mol. Its IUPAC name is ethyl 4-[(3S,3'aR,8'aS,8'bS)-5-fluoro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3S,3'aR,8'aS,8'bS)-5-fluoro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate
PubChem CID98072707
Molecular FormulaC25H22FN3O5
Molecular Weight463.47 g/mol
Exact Mass463.15
IUPAC Nameethyl 4-[(3S,3'aR,8'aS,8'bS)-5-fluoro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@]2(C(=O)Nc4ccc(F)cc42)N2CCC[C@@H]32)cc1
InChIInChI=1S/C25H22FN3O5/c1-2-34-23(32)13-5-8-15(9-6-13)29-21(30)19-18-4-3-11-28(18)25(20(19)22(29)31)16-12-14(26)7-10-17(16)27-24(25)33/h5-10,12,18-20H,2-4,11H2,1H3,(H,27,33)/t18-,19+,20-,25+/m0/s1
InChIKeyKUIZFCYTWLYTDP-PBQROFAYSA-N
XLogP2.43
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[(3S,3'aR,8'aS,8'bS)-5-fluoro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[(3R,3'aS,8'aS,8'bS)-5-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate
CID 124763090
(3S,3'aS,8'aS,8'bS)-5-fluoro-2'-(4-methoxyphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124762832
(3R,3'aR,8'aS,8'bS)-5-fluoro-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 92507927
5-fluoro-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4885931
ethyl 4-[(3R,3'aS,8'aS,8'bS)-5-chloro-7-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate
CID 124800830
(3S,3'aS,8'aS,8'bS)-2'-(3,4-dichlorophenyl)-5-fluorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100833114
(3S,3'aS,8'aS,8'bS)-5-fluoro-2'-(4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 26899588
methyl 2-[(3R,3'aS,8'aS,8'bS)-5-fluoro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]-4,5-dimethylthiophene-3-carboxylate
CID 124788720
methyl 2-[(3S,3'aS,8'aS,8'bS)-5-fluoro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]-4,5-dimethylthiophene-3-carboxylate
CID 124788721
(3S,3'aR,8'aR,8'bS)-2'-(4-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 7347176
(3S,3'aR,8'aR,8'bR)-2'-(4-bromophenyl)-5-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124769541
(3R,3'aS,8'aS,8'bS)-5-fluoro-2'-(4-methyl-3-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124805355

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S,3'aR,8'aS,8'bS)-5-fluoro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate?
The IUPAC name of ethyl 4-[(3S,3'aR,8'aS,8'bS)-5-fluoro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate (CID 98072707) is ethyl 4-[(3S,3'aR,8'aS,8'bS)-5-fluoro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3S,3'aR,8'aS,8'bS)-5-fluoro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate?
The canonical SMILES for ethyl 4-[(3S,3'aR,8'aS,8'bS)-5-fluoro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@]2(C(=O)Nc4ccc(F)cc42)N2CCC[C@@H]32)cc1.
What is the InChIKey of ethyl 4-[(3S,3'aR,8'aS,8'bS)-5-fluoro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate?
The InChIKey is KUIZFCYTWLYTDP-PBQROFAYSA-N. The full InChI is InChI=1S/C25H22FN3O5/c1-2-34-23(32)13-5-8-15(9-6-13)29-21(30)19-18-4-3-11-28(18)25(20(19)22(29)31)16-12-14(26)7-10-17(16)27-24(25)33/h5-10,12,18-20H,2-4,11H2,1H3,(H,27,33)/t18-,19+,20-,25+/m0/s1.
What are the key properties of ethyl 4-[(3S,3'aR,8'aS,8'bS)-5-fluoro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate?
ethyl 4-[(3S,3'aR,8'aS,8'bS)-5-fluoro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate has a molecular weight of 463.47 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S,3'aR,8'aS,8'bS)-5-fluoro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate is sourced from PubChem (CID 98072707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).