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

C24H26Cl2N2O4 — CID 68684022

IUPACbis[3-[(2-chlorophenyl)methyl]pyrrolidin-1-yl] oxalate
SMILESO=C(ON1CCC(Cc2ccccc2Cl)C1)C(=O)ON1CCC(Cc2ccccc2Cl)C1
InChIInChI=1S/C24H26Cl2N2O4/c25-21-7-3-1-5-19(21)13-17-9-11-27(15-17)31-23(29)24(30)32-28-12-10-18(16-28)14-20-6-2-4-8-22(20)26/h1-8,17-18H,9-16H2
InChIKeyPPACYKLSWOJSDM-UHFFFAOYSA-N
MW477.39 g/mol
LogP4.34
Rot. Bonds6

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

bis[3-[(2-chlorophenyl)methyl]pyrrolidin-1-yl] oxalate (PubChem CID 68684022) has the molecular formula C24H26Cl2N2O4 and a molecular weight of 477.39 g/mol. Its IUPAC name is bis[3-[(2-chlorophenyl)methyl]pyrrolidin-1-yl] oxalate.

Molecular Properties

Compound Namebis[3-[(2-chlorophenyl)methyl]pyrrolidin-1-yl] oxalate
PubChem CID68684022
Molecular FormulaC24H26Cl2N2O4
Molecular Weight477.39 g/mol
Exact Mass476.13
IUPAC Namebis[3-[(2-chlorophenyl)methyl]pyrrolidin-1-yl] oxalate
SMILESO=C(ON1CCC(Cc2ccccc2Cl)C1)C(=O)ON1CCC(Cc2ccccc2Cl)C1
InChIInChI=1S/C24H26Cl2N2O4/c25-21-7-3-1-5-19(21)13-17-9-11-27(15-17)31-23(29)24(30)32-28-12-10-18(16-28)14-20-6-2-4-8-22(20)26/h1-8,17-18H,9-16H2
InChIKeyPPACYKLSWOJSDM-UHFFFAOYSA-N
XLogP4.34
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 54.34
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-(3,5-dichlorophenyl)pyrrolidin-1-yl] oxalate
CID 66811048
Bis[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl] oxalate
CID 67151946
Bis[3-(4-chlorophenyl)pyrrolidin-1-yl] oxalate
CID 68684890
Bis[3-(2-chlorophenyl)pyrrolidin-1-yl] oxalate
CID 68685047
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)methyl]pyrrolidin-1-yl] oxalate?
The IUPAC name of bis[3-[(2-chlorophenyl)methyl]pyrrolidin-1-yl] oxalate (CID 68684022) is bis[3-[(2-chlorophenyl)methyl]pyrrolidin-1-yl] oxalate.
What is the SMILES notation for bis[3-[(2-chlorophenyl)methyl]pyrrolidin-1-yl] oxalate?
The canonical SMILES for bis[3-[(2-chlorophenyl)methyl]pyrrolidin-1-yl] oxalate is O=C(ON1CCC(Cc2ccccc2Cl)C1)C(=O)ON1CCC(Cc2ccccc2Cl)C1.
What is the InChIKey of bis[3-[(2-chlorophenyl)methyl]pyrrolidin-1-yl] oxalate?
The InChIKey is PPACYKLSWOJSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O4/c25-21-7-3-1-5-19(21)13-17-9-11-27(15-17)31-23(29)24(30)32-28-12-10-18(16-28)14-20-6-2-4-8-22(20)26/h1-8,17-18H,9-16H2.
What are the key properties of bis[3-[(2-chlorophenyl)methyl]pyrrolidin-1-yl] oxalate?
bis[3-[(2-chlorophenyl)methyl]pyrrolidin-1-yl] oxalate has a molecular weight of 477.39 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[(2-chlorophenyl)methyl]pyrrolidin-1-yl] oxalate is sourced from PubChem (CID 68684022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).