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

C17H20N3O5+ — CID 7353227

IUPACethyl (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
SMILESCCOC(=O)[C@H]1C[C@]2(C(=O)Nc3ccc([N+](=O)[O-])cc32)[NH+]2CCC[C@@H]12
InChIInChI=1S/C17H19N3O5/c1-2-25-15(21)11-9-17(19-7-3-4-14(11)19)12-8-10(20(23)24)5-6-13(12)18-16(17)22/h5-6,8,11,14H,2-4,7,9H2,1H3,(H,18,22)/p+1/t11-,14-,17-/m0/s1
InChIKeyNHOQVTSGODSKOH-YLVFBTJISA-O
MW346.36 g/mol
LogP0.37
Rot. Bonds3

About 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

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 (PubChem CID 7353227) has the molecular formula C17H20N3O5+ and a molecular weight of 346.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID7353227
Molecular FormulaC17H20N3O5+
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H]1C[C@]2(C(=O)Nc3ccc([N+](=O)[O-])cc32)[NH+]2CCC[C@@H]12
InChIInChI=1S/C17H19N3O5/c1-2-25-15(21)11-9-17(19-7-3-4-14(11)19)12-8-10(20(23)24)5-6-13(12)18-16(17)22/h5-6,8,11,14H,2-4,7,9H2,1H3,(H,18,22)/p+1/t11-,14-,17-/m0/s1
InChIKeyNHOQVTSGODSKOH-YLVFBTJISA-O
XLogP0.37
TPSA102.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

methyl (1'S,3R,8'R)-5-nitro-2-oxospiro[1H-indole-3,3'-2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium]-1'-carboxylate
CID 11889787
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 (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
3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one
CID 72709585
ethyl (3S,3'S,4'E)-4'-ethylidene-1',3'-dimethyl-5-nitro-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate
CID 132502967
ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10869676
methyl 1'-methyl-5-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxylate
CID 4913121
3,3-dimethyl-5-nitro-1H-indol-2-one;ethane
CID 143412729
ethyl (1R,3S,8R)-5'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
CID 11899106
ethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7124924
ethyl 2-oxo-5-phenylspiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
CID 71200842

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H]1C[C@]2(C(=O)Nc3ccc([N+](=O)[O-])cc32)[NH+]2CCC[C@@H]12.
What is the InChIKey of 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?
The InChIKey is NHOQVTSGODSKOH-YLVFBTJISA-O. The full InChI is InChI=1S/C17H19N3O5/c1-2-25-15(21)11-9-17(19-7-3-4-14(11)19)12-8-10(20(23)24)5-6-13(12)18-16(17)22/h5-6,8,11,14H,2-4,7,9H2,1H3,(H,18,22)/p+1/t11-,14-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 346.36 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7353227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).