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

C18H23N2O3+ — CID 11899101

IUPACethyl (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
SMILESCCOC(=O)[C@@H]1C[C@@]2(C(=O)Nc3c(C)cccc32)[NH+]2CCC[C@H]12
InChIInChI=1S/C18H22N2O3/c1-3-23-16(21)12-10-18(20-9-5-8-14(12)20)13-7-4-6-11(2)15(13)19-17(18)22/h4,6-7,12,14H,3,5,8-10H2,1-2H3,(H,19,22)/p+1/t12-,14-,18-/m1/s1
InChIKeyDZKLHXXOODGCMW-RVZJWNSFSA-O
MW315.39 g/mol
LogP0.77
Rot. Bonds2

About 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

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 (PubChem CID 11899101) has the molecular formula C18H23N2O3+ and a molecular weight of 315.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID11899101
Molecular FormulaC18H23N2O3+
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@H]1C[C@@]2(C(=O)Nc3c(C)cccc32)[NH+]2CCC[C@H]12
InChIInChI=1S/C18H22N2O3/c1-3-23-16(21)12-10-18(20-9-5-8-14(12)20)13-7-4-6-11(2)15(13)19-17(18)22/h4,6-7,12,14H,3,5,8-10H2,1-2H3,(H,19,22)/p+1/t12-,14-,18-/m1/s1
InChIKeyDZKLHXXOODGCMW-RVZJWNSFSA-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)-7-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'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'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 (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 (1S,3S,8S)-5'-bromo-7'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
CID 7353455
[4-(3-cycloheptyl-7-methyl-2-oxo-1H-indol-3-yl)phenyl] 2-(dimethylamino)acetate
CID 46917343
ethyl (1'S,3S)-5,7-dichloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
CID 15956416
ethyl (1R,2R)-1-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 10987788
ethyl (1S,2R)-1,6-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 18391522
ethyl 4-[(3S,3'aR,8'aR,8'bR)-6-chloro-7-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-2'-yl]benzoate
CID 6589190
cis-ethyl (1R,2S)-2-(3-chlorobenzoyl)cyclopentane-1-carboxylate
CID 102328441
trans-ethyl (1R,2R)-4,4-difluoro-2-phenylcyclohexane-1-carboxylate
CID 156633883
ethyl (4R)-6-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11931601

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H]1C[C@@]2(C(=O)Nc3c(C)cccc32)[NH+]2CCC[C@H]12.
What is the InChIKey of 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?
The InChIKey is DZKLHXXOODGCMW-RVZJWNSFSA-O. The full InChI is InChI=1S/C18H22N2O3/c1-3-23-16(21)12-10-18(20-9-5-8-14(12)20)13-7-4-6-11(2)15(13)19-17(18)22/h4,6-7,12,14H,3,5,8-10H2,1-2H3,(H,19,22)/p+1/t12-,14-,18-/m1/s1.
What are the key properties of 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?
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 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)-7-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 11899101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).