methyl (3R,3'S,4'R)-4'-(4-fluorophenyl)-1'-methyl-3'-(nitromethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate

C21H20FN3O5 — CID 139085117

IUPACmethyl (3R,3'S,4'R)-4'-(4-fluorophenyl)-1'-methyl-3'-(nitromethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate
SMILESCOC(=O)[C@]1(C[N+](=O)[O-])[C@@H](c2ccc(F)cc2)CN(C)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C21H20FN3O5/c1-24-11-16(13-7-9-14(22)10-8-13)20(12-25(28)29,19(27)30-2)21(24)15-5-3-4-6-17(15)23-18(21)26/h3-10,16H,11-12H2,1-2H3,(H,23,26)/t16-,20+,21+/m1/s1
InChIKeyWZWNZSHUHLPBAR-CZAAIQMYSA-N
MW413.41 g/mol
LogP2.14
Rot. Bonds4

About methyl (3R,3'S,4'R)-4'-(4-fluorophenyl)-1'-methyl-3'-(nitromethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate

methyl (3R,3'S,4'R)-4'-(4-fluorophenyl)-1'-methyl-3'-(nitromethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate (PubChem CID 139085117) has the molecular formula C21H20FN3O5 and a molecular weight of 413.41 g/mol. Its IUPAC name is methyl (3R,3'S,4'R)-4'-(4-fluorophenyl)-1'-methyl-3'-(nitromethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3'S,4'R)-4'-(4-fluorophenyl)-1'-methyl-3'-(nitromethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate
PubChem CID139085117
Molecular FormulaC21H20FN3O5
Molecular Weight413.41 g/mol
Exact Mass413.14
IUPAC Namemethyl (3R,3'S,4'R)-4'-(4-fluorophenyl)-1'-methyl-3'-(nitromethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate
SMILESCOC(=O)[C@]1(C[N+](=O)[O-])[C@@H](c2ccc(F)cc2)CN(C)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C21H20FN3O5/c1-24-11-16(13-7-9-14(22)10-8-13)20(12-25(28)29,19(27)30-2)21(24)15-5-3-4-6-17(15)23-18(21)26/h3-10,16H,11-12H2,1-2H3,(H,23,26)/t16-,20+,21+/m1/s1
InChIKeyWZWNZSHUHLPBAR-CZAAIQMYSA-N
XLogP2.14
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,3'S,4'R)-4'-(4-fluorophenyl)-1'-methyl-3'-(nitromethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate?
The IUPAC name of methyl (3R,3'S,4'R)-4'-(4-fluorophenyl)-1'-methyl-3'-(nitromethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate (CID 139085117) is methyl (3R,3'S,4'R)-4'-(4-fluorophenyl)-1'-methyl-3'-(nitromethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate.
What is the SMILES notation for methyl (3R,3'S,4'R)-4'-(4-fluorophenyl)-1'-methyl-3'-(nitromethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate?
The canonical SMILES for methyl (3R,3'S,4'R)-4'-(4-fluorophenyl)-1'-methyl-3'-(nitromethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate is COC(=O)[C@]1(C[N+](=O)[O-])[C@@H](c2ccc(F)cc2)CN(C)[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of methyl (3R,3'S,4'R)-4'-(4-fluorophenyl)-1'-methyl-3'-(nitromethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate?
The InChIKey is WZWNZSHUHLPBAR-CZAAIQMYSA-N. The full InChI is InChI=1S/C21H20FN3O5/c1-24-11-16(13-7-9-14(22)10-8-13)20(12-25(28)29,19(27)30-2)21(24)15-5-3-4-6-17(15)23-18(21)26/h3-10,16H,11-12H2,1-2H3,(H,23,26)/t16-,20+,21+/m1/s1.
What are the key properties of methyl (3R,3'S,4'R)-4'-(4-fluorophenyl)-1'-methyl-3'-(nitromethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate?
methyl (3R,3'S,4'R)-4'-(4-fluorophenyl)-1'-methyl-3'-(nitromethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate has a molecular weight of 413.41 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3'S,4'R)-4'-(4-fluorophenyl)-1'-methyl-3'-(nitromethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate is sourced from PubChem (CID 139085117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).