bis[3-(4-fluorophenyl)pyrrolidin-1-yl] oxalate

C22H22F2N2O4 — CID 68687373

IUPACbis[3-(4-fluorophenyl)pyrrolidin-1-yl] oxalate
SMILESO=C(ON1CCC(c2ccc(F)cc2)C1)C(=O)ON1CCC(c2ccc(F)cc2)C1
InChIInChI=1S/C22H22F2N2O4/c23-19-5-1-15(2-6-19)17-9-11-25(13-17)29-21(27)22(28)30-26-12-10-18(14-26)16-3-7-20(24)8-4-16/h1-8,17-18H,9-14H2
InChIKeyQUICERKRMTYTOY-UHFFFAOYSA-N
MW416.42 g/mol
LogP3.16
Rot. Bonds4

About bis[3-(4-fluorophenyl)pyrrolidin-1-yl] oxalate

bis[3-(4-fluorophenyl)pyrrolidin-1-yl] oxalate (PubChem CID 68687373) has the molecular formula C22H22F2N2O4 and a molecular weight of 416.42 g/mol. Its IUPAC name is bis[3-(4-fluorophenyl)pyrrolidin-1-yl] oxalate.

Molecular Properties

Compound Namebis[3-(4-fluorophenyl)pyrrolidin-1-yl] oxalate
PubChem CID68687373
Molecular FormulaC22H22F2N2O4
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC Namebis[3-(4-fluorophenyl)pyrrolidin-1-yl] oxalate
SMILESO=C(ON1CCC(c2ccc(F)cc2)C1)C(=O)ON1CCC(c2ccc(F)cc2)C1
InChIInChI=1S/C22H22F2N2O4/c23-19-5-1-15(2-6-19)17-9-11-25(13-17)29-21(27)22(28)30-26-12-10-18(14-26)16-3-7-20(24)8-4-16/h1-8,17-18H,9-14H2
InChIKeyQUICERKRMTYTOY-UHFFFAOYSA-N
XLogP3.16
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Bis[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] oxalate
CID 87287984
Bis[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] oxalate
CID 87539760
Bis[3-[(2,4-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate
CID 134519893
Bis[3-[fluoro-(2,3,4-trifluorophenyl)methyl]azetidin-1-yl] oxalate
CID 134519903
Bis[3-[(2,6-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate
CID 135339016
Bis[3-[(2,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate
CID 135339020
Bis[3-(4-methylphenyl)pyrrolidin-1-yl] oxalate
CID 68683815
Bis[3-(4-chlorophenyl)pyrrolidin-1-yl] oxalate
CID 68684890
Bis[3-(2-chlorophenyl)pyrrolidin-1-yl] oxalate
CID 68685047

Frequently Asked Questions

What is the IUPAC name of bis[3-(4-fluorophenyl)pyrrolidin-1-yl] oxalate?
The IUPAC name of bis[3-(4-fluorophenyl)pyrrolidin-1-yl] oxalate (CID 68687373) is bis[3-(4-fluorophenyl)pyrrolidin-1-yl] oxalate.
What is the SMILES notation for bis[3-(4-fluorophenyl)pyrrolidin-1-yl] oxalate?
The canonical SMILES for bis[3-(4-fluorophenyl)pyrrolidin-1-yl] oxalate is O=C(ON1CCC(c2ccc(F)cc2)C1)C(=O)ON1CCC(c2ccc(F)cc2)C1.
What is the InChIKey of bis[3-(4-fluorophenyl)pyrrolidin-1-yl] oxalate?
The InChIKey is QUICERKRMTYTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O4/c23-19-5-1-15(2-6-19)17-9-11-25(13-17)29-21(27)22(28)30-26-12-10-18(14-26)16-3-7-20(24)8-4-16/h1-8,17-18H,9-14H2.
What are the key properties of bis[3-(4-fluorophenyl)pyrrolidin-1-yl] oxalate?
bis[3-(4-fluorophenyl)pyrrolidin-1-yl] oxalate has a molecular weight of 416.42 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(4-fluorophenyl)pyrrolidin-1-yl] oxalate is sourced from PubChem (CID 68687373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).