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

C24H28N2O4 — CID 68683815

IUPACbis[3-(4-methylphenyl)pyrrolidin-1-yl] oxalate
SMILESCc1ccc(C2CCN(OC(=O)C(=O)ON3CCC(c4ccc(C)cc4)C3)C2)cc1
InChIInChI=1S/C24H28N2O4/c1-17-3-7-19(8-4-17)21-11-13-25(15-21)29-23(27)24(28)30-26-14-12-22(16-26)20-9-5-18(2)6-10-20/h3-10,21-22H,11-16H2,1-2H3
InChIKeyPGCFKLKIRPGEIV-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.50
Rot. Bonds4

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

bis[3-(4-methylphenyl)pyrrolidin-1-yl] oxalate (PubChem CID 68683815) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is bis[3-(4-methylphenyl)pyrrolidin-1-yl] oxalate.

Molecular Properties

Compound Namebis[3-(4-methylphenyl)pyrrolidin-1-yl] oxalate
PubChem CID68683815
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Namebis[3-(4-methylphenyl)pyrrolidin-1-yl] oxalate
SMILESCc1ccc(C2CCN(OC(=O)C(=O)ON3CCC(c4ccc(C)cc4)C3)C2)cc1
InChIInChI=1S/C24H28N2O4/c1-17-3-7-19(8-4-17)21-11-13-25(15-21)29-23(27)24(28)30-26-14-12-22(16-26)20-9-5-18(2)6-10-20/h3-10,21-22H,11-16H2,1-2H3
InChIKeyPGCFKLKIRPGEIV-UHFFFAOYSA-N
XLogP3.50
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[3-(4-methylphenyl)pyrrolidin-1-yl] oxalate?
The IUPAC name of bis[3-(4-methylphenyl)pyrrolidin-1-yl] oxalate (CID 68683815) is bis[3-(4-methylphenyl)pyrrolidin-1-yl] oxalate.
What is the SMILES notation for bis[3-(4-methylphenyl)pyrrolidin-1-yl] oxalate?
The canonical SMILES for bis[3-(4-methylphenyl)pyrrolidin-1-yl] oxalate is Cc1ccc(C2CCN(OC(=O)C(=O)ON3CCC(c4ccc(C)cc4)C3)C2)cc1.
What is the InChIKey of bis[3-(4-methylphenyl)pyrrolidin-1-yl] oxalate?
The InChIKey is PGCFKLKIRPGEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-17-3-7-19(8-4-17)21-11-13-25(15-21)29-23(27)24(28)30-26-14-12-22(16-26)20-9-5-18(2)6-10-20/h3-10,21-22H,11-16H2,1-2H3.
What are the key properties of bis[3-(4-methylphenyl)pyrrolidin-1-yl] oxalate?
bis[3-(4-methylphenyl)pyrrolidin-1-yl] oxalate has a molecular weight of 408.50 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(4-methylphenyl)pyrrolidin-1-yl] oxalate is sourced from PubChem (CID 68683815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).