3-(3,4-difluorophenyl)-3-methoxy-1-(2-methylpropyl)-1-oxidopyrrolidin-1-ium

C15H21F2NO2 — CID 46207756

IUPAC3-(3,4-difluorophenyl)-3-methoxy-1-(2-methylpropyl)-1-oxidopyrrolidin-1-ium
SMILESCOC1(c2ccc(F)c(F)c2)CC[N+]([O-])(CC(C)C)C1
InChIInChI=1S/C15H21F2NO2/c1-11(2)9-18(19)7-6-15(10-18,20-3)12-4-5-13(16)14(17)8-12/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyLQOSFHFLUHQOSE-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.18
Rot. Bonds4

About 3-(3,4-difluorophenyl)-3-methoxy-1-(2-methylpropyl)-1-oxidopyrrolidin-1-ium

3-(3,4-difluorophenyl)-3-methoxy-1-(2-methylpropyl)-1-oxidopyrrolidin-1-ium (PubChem CID 46207756) has the molecular formula C15H21F2NO2 and a molecular weight of 285.33 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-3-methoxy-1-(2-methylpropyl)-1-oxidopyrrolidin-1-ium.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-3-methoxy-1-(2-methylpropyl)-1-oxidopyrrolidin-1-ium
PubChem CID46207756
Molecular FormulaC15H21F2NO2
Molecular Weight285.33 g/mol
Exact Mass285.15
IUPAC Name3-(3,4-difluorophenyl)-3-methoxy-1-(2-methylpropyl)-1-oxidopyrrolidin-1-ium
SMILESCOC1(c2ccc(F)c(F)c2)CC[N+]([O-])(CC(C)C)C1
InChIInChI=1S/C15H21F2NO2/c1-11(2)9-18(19)7-6-15(10-18,20-3)12-4-5-13(16)14(17)8-12/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyLQOSFHFLUHQOSE-UHFFFAOYSA-N
XLogP3.18
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.18
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 3-(3,4-difluorophenyl)-3-methoxy-1-(2-methylpropyl)-1-oxidopyrrolidin-1-ium?
The IUPAC name of 3-(3,4-difluorophenyl)-3-methoxy-1-(2-methylpropyl)-1-oxidopyrrolidin-1-ium (CID 46207756) is 3-(3,4-difluorophenyl)-3-methoxy-1-(2-methylpropyl)-1-oxidopyrrolidin-1-ium.
What is the SMILES notation for 3-(3,4-difluorophenyl)-3-methoxy-1-(2-methylpropyl)-1-oxidopyrrolidin-1-ium?
The canonical SMILES for 3-(3,4-difluorophenyl)-3-methoxy-1-(2-methylpropyl)-1-oxidopyrrolidin-1-ium is COC1(c2ccc(F)c(F)c2)CC[N+]([O-])(CC(C)C)C1.
What is the InChIKey of 3-(3,4-difluorophenyl)-3-methoxy-1-(2-methylpropyl)-1-oxidopyrrolidin-1-ium?
The InChIKey is LQOSFHFLUHQOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2/c1-11(2)9-18(19)7-6-15(10-18,20-3)12-4-5-13(16)14(17)8-12/h4-5,8,11H,6-7,9-10H2,1-3H3.
What are the key properties of 3-(3,4-difluorophenyl)-3-methoxy-1-(2-methylpropyl)-1-oxidopyrrolidin-1-ium?
3-(3,4-difluorophenyl)-3-methoxy-1-(2-methylpropyl)-1-oxidopyrrolidin-1-ium has a molecular weight of 285.33 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-3-methoxy-1-(2-methylpropyl)-1-oxidopyrrolidin-1-ium is sourced from PubChem (CID 46207756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).