bis[3-(3,5-dichlorophenyl)pyrrolidin-1-yl] oxalate

C22H20Cl4N2O4 — CID 66811048

IUPACbis[3-(3,5-dichlorophenyl)pyrrolidin-1-yl] oxalate
SMILESO=C(ON1CCC(c2cc(Cl)cc(Cl)c2)C1)C(=O)ON1CCC(c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C22H20Cl4N2O4/c23-17-5-15(6-18(24)9-17)13-1-3-27(11-13)31-21(29)22(30)32-28-4-2-14(12-28)16-7-19(25)10-20(26)8-16/h5-10,13-14H,1-4,11-12H2
InChIKeyCHRLXNDXOPIPLB-UHFFFAOYSA-N
MW518.22 g/mol
LogP5.50
Rot. Bonds4

About bis[3-(3,5-dichlorophenyl)pyrrolidin-1-yl] oxalate

bis[3-(3,5-dichlorophenyl)pyrrolidin-1-yl] oxalate (PubChem CID 66811048) has the molecular formula C22H20Cl4N2O4 and a molecular weight of 518.22 g/mol. Its IUPAC name is bis[3-(3,5-dichlorophenyl)pyrrolidin-1-yl] oxalate.

Molecular Properties

Compound Namebis[3-(3,5-dichlorophenyl)pyrrolidin-1-yl] oxalate
PubChem CID66811048
Molecular FormulaC22H20Cl4N2O4
Molecular Weight518.22 g/mol
Exact Mass516.02
IUPAC Namebis[3-(3,5-dichlorophenyl)pyrrolidin-1-yl] oxalate
SMILESO=C(ON1CCC(c2cc(Cl)cc(Cl)c2)C1)C(=O)ON1CCC(c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C22H20Cl4N2O4/c23-17-5-15(6-18(24)9-17)13-1-3-27(11-13)31-21(29)22(30)32-28-4-2-14(12-28)16-7-19(25)10-20(26)8-16/h5-10,13-14H,1-4,11-12H2
InChIKeyCHRLXNDXOPIPLB-UHFFFAOYSA-N
XLogP5.50
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.22
LogP ≤ 55.50
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-chlorophenyl)methyl]pyrrolidin-1-yl] oxalate
CID 67151946
Bis[3-[(2-chlorophenyl)methyl]pyrrolidin-1-yl] oxalate
CID 68684022
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-(3,5-dichlorophenyl)pyrrolidin-1-yl] oxalate?
The IUPAC name of bis[3-(3,5-dichlorophenyl)pyrrolidin-1-yl] oxalate (CID 66811048) is bis[3-(3,5-dichlorophenyl)pyrrolidin-1-yl] oxalate.
What is the SMILES notation for bis[3-(3,5-dichlorophenyl)pyrrolidin-1-yl] oxalate?
The canonical SMILES for bis[3-(3,5-dichlorophenyl)pyrrolidin-1-yl] oxalate is O=C(ON1CCC(c2cc(Cl)cc(Cl)c2)C1)C(=O)ON1CCC(c2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of bis[3-(3,5-dichlorophenyl)pyrrolidin-1-yl] oxalate?
The InChIKey is CHRLXNDXOPIPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl4N2O4/c23-17-5-15(6-18(24)9-17)13-1-3-27(11-13)31-21(29)22(30)32-28-4-2-14(12-28)16-7-19(25)10-20(26)8-16/h5-10,13-14H,1-4,11-12H2.
What are the key properties of bis[3-(3,5-dichlorophenyl)pyrrolidin-1-yl] oxalate?
bis[3-(3,5-dichlorophenyl)pyrrolidin-1-yl] oxalate has a molecular weight of 518.22 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(3,5-dichlorophenyl)pyrrolidin-1-yl] oxalate is sourced from PubChem (CID 66811048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).