bis[3-(2-chlorophenyl)pyrrolidin-1-yl] oxalate

C22H22Cl2N2O4 — CID 68685047

IUPACbis[3-(2-chlorophenyl)pyrrolidin-1-yl] oxalate
SMILESO=C(ON1CCC(c2ccccc2Cl)C1)C(=O)ON1CCC(c2ccccc2Cl)C1
InChIInChI=1S/C22H22Cl2N2O4/c23-19-7-3-1-5-17(19)15-9-11-25(13-15)29-21(27)22(28)30-26-12-10-16(14-26)18-6-2-4-8-20(18)24/h1-8,15-16H,9-14H2
InChIKeyZDHFTLIMHUMMCW-UHFFFAOYSA-N
MW449.33 g/mol
LogP4.19
Rot. Bonds4

About bis[3-(2-chlorophenyl)pyrrolidin-1-yl] oxalate

bis[3-(2-chlorophenyl)pyrrolidin-1-yl] oxalate (PubChem CID 68685047) has the molecular formula C22H22Cl2N2O4 and a molecular weight of 449.33 g/mol. Its IUPAC name is bis[3-(2-chlorophenyl)pyrrolidin-1-yl] oxalate.

Molecular Properties

Compound Namebis[3-(2-chlorophenyl)pyrrolidin-1-yl] oxalate
PubChem CID68685047
Molecular FormulaC22H22Cl2N2O4
Molecular Weight449.33 g/mol
Exact Mass448.10
IUPAC Namebis[3-(2-chlorophenyl)pyrrolidin-1-yl] oxalate
SMILESO=C(ON1CCC(c2ccccc2Cl)C1)C(=O)ON1CCC(c2ccccc2Cl)C1
InChIInChI=1S/C22H22Cl2N2O4/c23-19-7-3-1-5-17(19)15-9-11-25(13-15)29-21(27)22(28)30-26-12-10-16(14-26)18-6-2-4-8-20(18)24/h1-8,15-16H,9-14H2
InChIKeyZDHFTLIMHUMMCW-UHFFFAOYSA-N
XLogP4.19
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 54.19
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-fluorophenyl)pyrrolidin-1-yl] oxalate
CID 68687373
Bis[3-(3,5-dichlorophenyl)pyrrolidin-1-yl] oxalate
CID 66811048
Bis[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl] oxalate
CID 67151946
Bis[3-(4-methylphenyl)pyrrolidin-1-yl] oxalate
CID 68683815
Bis[3-[(2-chlorophenyl)methyl]pyrrolidin-1-yl] oxalate
CID 68684022
Bis[3-(4-chlorophenyl)pyrrolidin-1-yl] oxalate
CID 68684890
1-[4-(2-Chlorophenyl)-3-(4-chlorophenyl)butyl]pyrrolidine;oxalic acid
CID 171154959

Frequently Asked Questions

What is the IUPAC name of bis[3-(2-chlorophenyl)pyrrolidin-1-yl] oxalate?
The IUPAC name of bis[3-(2-chlorophenyl)pyrrolidin-1-yl] oxalate (CID 68685047) is bis[3-(2-chlorophenyl)pyrrolidin-1-yl] oxalate.
What is the SMILES notation for bis[3-(2-chlorophenyl)pyrrolidin-1-yl] oxalate?
The canonical SMILES for bis[3-(2-chlorophenyl)pyrrolidin-1-yl] oxalate is O=C(ON1CCC(c2ccccc2Cl)C1)C(=O)ON1CCC(c2ccccc2Cl)C1.
What is the InChIKey of bis[3-(2-chlorophenyl)pyrrolidin-1-yl] oxalate?
The InChIKey is ZDHFTLIMHUMMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O4/c23-19-7-3-1-5-17(19)15-9-11-25(13-15)29-21(27)22(28)30-26-12-10-16(14-26)18-6-2-4-8-20(18)24/h1-8,15-16H,9-14H2.
What are the key properties of bis[3-(2-chlorophenyl)pyrrolidin-1-yl] oxalate?
bis[3-(2-chlorophenyl)pyrrolidin-1-yl] oxalate has a molecular weight of 449.33 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(2-chlorophenyl)pyrrolidin-1-yl] oxalate is sourced from PubChem (CID 68685047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).