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

C16H18N3O5+ — CID 11889787

IUPACmethyl (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
SMILESCOC(=O)[C@H]1C[C@@]2(C(=O)Nc3ccc([N+](=O)[O-])cc32)[NH+]2CCC[C@H]12
InChIInChI=1S/C16H17N3O5/c1-24-14(20)10-8-16(18-6-2-3-13(10)18)11-7-9(19(22)23)4-5-12(11)17-15(16)21/h4-5,7,10,13H,2-3,6,8H2,1H3,(H,17,21)/p+1/t10-,13+,16+/m0/s1
InChIKeyINMSNIOAXIMXNT-OWRWGESLSA-O
MW332.34 g/mol
LogP-0.02
Rot. Bonds2

About 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

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 (PubChem CID 11889787) has the molecular formula C16H18N3O5+ and a molecular weight of 332.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11889787
Molecular FormulaC16H18N3O5+
Molecular Weight332.34 g/mol
Exact Mass332.12
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1C[C@@]2(C(=O)Nc3ccc([N+](=O)[O-])cc32)[NH+]2CCC[C@H]12
InChIInChI=1S/C16H17N3O5/c1-24-14(20)10-8-16(18-6-2-3-13(10)18)11-7-9(19(22)23)4-5-12(11)17-15(16)21/h4-5,7,10,13H,2-3,6,8H2,1H3,(H,17,21)/p+1/t10-,13+,16+/m0/s1
InChIKeyINMSNIOAXIMXNT-OWRWGESLSA-O
XLogP-0.02
TPSA102.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 5-0.02
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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1C[C@@]2(C(=O)Nc3ccc([N+](=O)[O-])cc32)[NH+]2CCC[C@H]12.
What is the InChIKey of 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?
The InChIKey is INMSNIOAXIMXNT-OWRWGESLSA-O. The full InChI is InChI=1S/C16H17N3O5/c1-24-14(20)10-8-16(18-6-2-3-13(10)18)11-7-9(19(22)23)4-5-12(11)17-15(16)21/h4-5,7,10,13H,2-3,6,8H2,1H3,(H,17,21)/p+1/t10-,13+,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 332.34 g/mol, XLogP of -0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11889787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).