ethyl (1R,3R,8S)-5'-fluoro-1'-methyl-2'-oxospiro[2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-3,3'-indole]-1-carboxylate

C18H22FN2O3+ — CID 7200364

IUPACethyl (1R,3R,8S)-5'-fluoro-1'-methyl-2'-oxospiro[2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-3,3'-indole]-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@]2(C(=O)N(C)c3ccc(F)cc32)[NH+]2CCC[C@@H]12
InChIInChI=1S/C18H21FN2O3/c1-3-24-16(22)12-10-18(21-8-4-5-14(12)21)13-9-11(19)6-7-15(13)20(2)17(18)23/h6-7,9,12,14H,3-5,8,10H2,1-2H3/p+1/t12-,14+,18-/m1/s1
InChIKeyYUIKNVICEBMPCT-UVBSCNOISA-O
MW333.38 g/mol
LogP0.63
Rot. Bonds2

About ethyl (1R,3R,8S)-5'-fluoro-1'-methyl-2'-oxospiro[2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-3,3'-indole]-1-carboxylate

ethyl (1R,3R,8S)-5'-fluoro-1'-methyl-2'-oxospiro[2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-3,3'-indole]-1-carboxylate (PubChem CID 7200364) has the molecular formula C18H22FN2O3+ and a molecular weight of 333.38 g/mol. Its IUPAC name is ethyl (1R,3R,8S)-5'-fluoro-1'-methyl-2'-oxospiro[2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-3,3'-indole]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3R,8S)-5'-fluoro-1'-methyl-2'-oxospiro[2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-3,3'-indole]-1-carboxylate
PubChem CID7200364
Molecular FormulaC18H22FN2O3+
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Nameethyl (1R,3R,8S)-5'-fluoro-1'-methyl-2'-oxospiro[2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-3,3'-indole]-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@]2(C(=O)N(C)c3ccc(F)cc32)[NH+]2CCC[C@@H]12
InChIInChI=1S/C18H21FN2O3/c1-3-24-16(22)12-10-18(21-8-4-5-14(12)21)13-9-11(19)6-7-15(13)20(2)17(18)23/h6-7,9,12,14H,3-5,8,10H2,1-2H3/p+1/t12-,14+,18-/m1/s1
InChIKeyYUIKNVICEBMPCT-UVBSCNOISA-O
XLogP0.63
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (1R,3R,8S)-5'-fluoro-1'-methyl-2'-oxospiro[2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-3,3'-indole]-1-carboxylate with MolForge

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Related Compounds

ethyl (1'R,3R,8'R)-5-methyl-2-oxospiro[1H-indole-3,3'-2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium]-1'-carboxylate
CID 11899109
ethyl (1'R,3R,8'R)-7-methyl-2-oxospiro[1H-indole-3,3'-2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium]-1'-carboxylate
CID 11899101
ethyl (3R)-6-fluoro-3-hydroxy-1-methyl-2-oxoindole-3-carboxylate
CID 139040136
5-fluoro-1'-hydroxy-1-methylspiro[indole-3,4'-piperidine]-2-one
CID 70345928
1-O-ethyl 2-O-(3-fluorophenyl) cyclohexane-1,2-dicarboxylate
CID 91727998
ethyl (2S,3R,4R)-6-fluoro-1'-methyl-2'-oxo-2-phenylspiro[1,2,4,9-tetrahydrocarbazole-3,3'-indole]-4-carboxylate
CID 122219581
ethyl 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 10978362
ethyl (3R)-3-(4-fluorophenyl)-1-methylpiperidine-4-carboxylate
CID 171400750
ethyl 6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylate
CID 11855333
ethyl (3S,4R)-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate
CID 11391819
ethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874002
trans-ethyl (1S,2S)-2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate
CID 66658187

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3R,8S)-5'-fluoro-1'-methyl-2'-oxospiro[2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-3,3'-indole]-1-carboxylate?
The IUPAC name of ethyl (1R,3R,8S)-5'-fluoro-1'-methyl-2'-oxospiro[2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-3,3'-indole]-1-carboxylate (CID 7200364) is ethyl (1R,3R,8S)-5'-fluoro-1'-methyl-2'-oxospiro[2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-3,3'-indole]-1-carboxylate.
What is the SMILES notation for ethyl (1R,3R,8S)-5'-fluoro-1'-methyl-2'-oxospiro[2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-3,3'-indole]-1-carboxylate?
The canonical SMILES for ethyl (1R,3R,8S)-5'-fluoro-1'-methyl-2'-oxospiro[2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-3,3'-indole]-1-carboxylate is CCOC(=O)[C@@H]1C[C@@]2(C(=O)N(C)c3ccc(F)cc32)[NH+]2CCC[C@@H]12.
What is the InChIKey of ethyl (1R,3R,8S)-5'-fluoro-1'-methyl-2'-oxospiro[2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-3,3'-indole]-1-carboxylate?
The InChIKey is YUIKNVICEBMPCT-UVBSCNOISA-O. The full InChI is InChI=1S/C18H21FN2O3/c1-3-24-16(22)12-10-18(21-8-4-5-14(12)21)13-9-11(19)6-7-15(13)20(2)17(18)23/h6-7,9,12,14H,3-5,8,10H2,1-2H3/p+1/t12-,14+,18-/m1/s1.
What are the key properties of ethyl (1R,3R,8S)-5'-fluoro-1'-methyl-2'-oxospiro[2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-3,3'-indole]-1-carboxylate?
ethyl (1R,3R,8S)-5'-fluoro-1'-methyl-2'-oxospiro[2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-3,3'-indole]-1-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3R,8S)-5'-fluoro-1'-methyl-2'-oxospiro[2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-3,3'-indole]-1-carboxylate is sourced from PubChem (CID 7200364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).