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

C18H23N2O3+ — CID 11899109

IUPACethyl (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
SMILESCCOC(=O)[C@@H]1C[C@@]2(C(=O)Nc3ccc(C)cc32)[NH+]2CCC[C@H]12
InChIInChI=1S/C18H22N2O3/c1-3-23-16(21)12-10-18(20-8-4-5-15(12)20)13-9-11(2)6-7-14(13)19-17(18)22/h6-7,9,12,15H,3-5,8,10H2,1-2H3,(H,19,22)/p+1/t12-,15-,18-/m1/s1
InChIKeyOADUTSIQQFOQFS-CDHAZOANSA-O
MW315.39 g/mol
LogP0.77
Rot. Bonds2

About 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

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 (PubChem CID 11899109) has the molecular formula C18H23N2O3+ and a molecular weight of 315.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID11899109
Molecular FormulaC18H23N2O3+
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@H]1C[C@@]2(C(=O)Nc3ccc(C)cc32)[NH+]2CCC[C@H]12
InChIInChI=1S/C18H22N2O3/c1-3-23-16(21)12-10-18(20-8-4-5-15(12)20)13-9-11(2)6-7-14(13)19-17(18)22/h6-7,9,12,15H,3-5,8,10H2,1-2H3,(H,19,22)/p+1/t12-,15-,18-/m1/s1
InChIKeyOADUTSIQQFOQFS-CDHAZOANSA-O
XLogP0.77
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

ethyl (1'S,3S,8'S)-5-nitro-2-oxospiro[1H-indole-3,3'-2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium]-1'-carboxylate
CID 7353227
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 (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
ethyl (1R,3S,8R)-5'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
CID 11899106
ethyl 8-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
CID 142193926
(2'R,3R)-2'-(hydroxymethyl)-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 52915747
ethyl 2-oxo-5-phenylspiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
CID 71200842
(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
ethyl 2-oxo-5-(trifluoromethoxy)spiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
CID 71200919
diethyl (1'S,2'S)-5-bromo-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate
CID 122193082
ethyl (1S,2S)-1-amino-6-methyl-2,3-dihydro-1H-indene-2-carboxylate
CID 178197600
ethyl 2'-amino-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate
CID 66557741

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H]1C[C@@]2(C(=O)Nc3ccc(C)cc32)[NH+]2CCC[C@H]12.
What is the InChIKey of 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?
The InChIKey is OADUTSIQQFOQFS-CDHAZOANSA-O. The full InChI is InChI=1S/C18H22N2O3/c1-3-23-16(21)12-10-18(20-8-4-5-15(12)20)13-9-11(2)6-7-14(13)19-17(18)22/h6-7,9,12,15H,3-5,8,10H2,1-2H3,(H,19,22)/p+1/t12-,15-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 315.39 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11899109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).