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

C22H22Cl2N2O4 — CID 68684890

IUPACbis[3-(4-chlorophenyl)pyrrolidin-1-yl] oxalate
SMILESO=C(ON1CCC(c2ccc(Cl)cc2)C1)C(=O)ON1CCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H22Cl2N2O4/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
InChIKeyQIGGIEGXVGFWRU-UHFFFAOYSA-N
MW449.33 g/mol
LogP4.19
Rot. Bonds4

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

bis[3-(4-chlorophenyl)pyrrolidin-1-yl] oxalate (PubChem CID 68684890) has the molecular formula C22H22Cl2N2O4 and a molecular weight of 449.33 g/mol. Its IUPAC name is bis[3-(4-chlorophenyl)pyrrolidin-1-yl] oxalate.

Molecular Properties

Compound Namebis[3-(4-chlorophenyl)pyrrolidin-1-yl] oxalate
PubChem CID68684890
Molecular FormulaC22H22Cl2N2O4
Molecular Weight449.33 g/mol
Exact Mass448.10
IUPAC Namebis[3-(4-chlorophenyl)pyrrolidin-1-yl] oxalate
SMILESO=C(ON1CCC(c2ccc(Cl)cc2)C1)C(=O)ON1CCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H22Cl2N2O4/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
InChIKeyQIGGIEGXVGFWRU-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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Frequently Asked Questions

What is the IUPAC name of bis[3-(4-chlorophenyl)pyrrolidin-1-yl] oxalate?
The IUPAC name of bis[3-(4-chlorophenyl)pyrrolidin-1-yl] oxalate (CID 68684890) is bis[3-(4-chlorophenyl)pyrrolidin-1-yl] oxalate.
What is the SMILES notation for bis[3-(4-chlorophenyl)pyrrolidin-1-yl] oxalate?
The canonical SMILES for bis[3-(4-chlorophenyl)pyrrolidin-1-yl] oxalate is O=C(ON1CCC(c2ccc(Cl)cc2)C1)C(=O)ON1CCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of bis[3-(4-chlorophenyl)pyrrolidin-1-yl] oxalate?
The InChIKey is QIGGIEGXVGFWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O4/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-chlorophenyl)pyrrolidin-1-yl] oxalate?
bis[3-(4-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-(4-chlorophenyl)pyrrolidin-1-yl] oxalate is sourced from PubChem (CID 68684890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).