1-butyl-3-(3,4-difluorophenyl)-3-methoxy-1-oxidopyrrolidin-1-ium

C15H21F2NO2 — CID 46207758

IUPAC1-butyl-3-(3,4-difluorophenyl)-3-methoxy-1-oxidopyrrolidin-1-ium
SMILESCCCC[N+]1([O-])CCC(OC)(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H21F2NO2/c1-3-4-8-18(19)9-7-15(11-18,20-2)12-5-6-13(16)14(17)10-12/h5-6,10H,3-4,7-9,11H2,1-2H3
InChIKeyZYTBRNCLZGRSAE-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.32
Rot. Bonds5

About 1-butyl-3-(3,4-difluorophenyl)-3-methoxy-1-oxidopyrrolidin-1-ium

1-butyl-3-(3,4-difluorophenyl)-3-methoxy-1-oxidopyrrolidin-1-ium (PubChem CID 46207758) has the molecular formula C15H21F2NO2 and a molecular weight of 285.33 g/mol. Its IUPAC name is 1-butyl-3-(3,4-difluorophenyl)-3-methoxy-1-oxidopyrrolidin-1-ium.

Molecular Properties

Compound Name1-butyl-3-(3,4-difluorophenyl)-3-methoxy-1-oxidopyrrolidin-1-ium
PubChem CID46207758
Molecular FormulaC15H21F2NO2
Molecular Weight285.33 g/mol
Exact Mass285.15
IUPAC Name1-butyl-3-(3,4-difluorophenyl)-3-methoxy-1-oxidopyrrolidin-1-ium
SMILESCCCC[N+]1([O-])CCC(OC)(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H21F2NO2/c1-3-4-8-18(19)9-7-15(11-18,20-2)12-5-6-13(16)14(17)10-12/h5-6,10H,3-4,7-9,11H2,1-2H3
InChIKeyZYTBRNCLZGRSAE-UHFFFAOYSA-N
XLogP3.32
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3,4-difluorophenyl)-3-methoxy-1-oxidopyrrolidin-1-ium?
The IUPAC name of 1-butyl-3-(3,4-difluorophenyl)-3-methoxy-1-oxidopyrrolidin-1-ium (CID 46207758) is 1-butyl-3-(3,4-difluorophenyl)-3-methoxy-1-oxidopyrrolidin-1-ium.
What is the SMILES notation for 1-butyl-3-(3,4-difluorophenyl)-3-methoxy-1-oxidopyrrolidin-1-ium?
The canonical SMILES for 1-butyl-3-(3,4-difluorophenyl)-3-methoxy-1-oxidopyrrolidin-1-ium is CCCC[N+]1([O-])CCC(OC)(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-butyl-3-(3,4-difluorophenyl)-3-methoxy-1-oxidopyrrolidin-1-ium?
The InChIKey is ZYTBRNCLZGRSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2/c1-3-4-8-18(19)9-7-15(11-18,20-2)12-5-6-13(16)14(17)10-12/h5-6,10H,3-4,7-9,11H2,1-2H3.
What are the key properties of 1-butyl-3-(3,4-difluorophenyl)-3-methoxy-1-oxidopyrrolidin-1-ium?
1-butyl-3-(3,4-difluorophenyl)-3-methoxy-1-oxidopyrrolidin-1-ium has a molecular weight of 285.33 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3,4-difluorophenyl)-3-methoxy-1-oxidopyrrolidin-1-ium is sourced from PubChem (CID 46207758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).