tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate

C23H27NO3 — CID 142723670

IUPACtert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1(Cc2ccccc2)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C23H27NO3/c1-22(2,3)27-21(26)23(16-18-10-6-4-7-11-18)14-15-24(20(23)25)17-19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3
InChIKeyIRXZKASAHSBAHV-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.99
Rot. Bonds5

About tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate

tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate (PubChem CID 142723670) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate
PubChem CID142723670
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Nametert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1(Cc2ccccc2)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C23H27NO3/c1-22(2,3)27-21(26)23(16-18-10-6-4-7-11-18)14-15-24(20(23)25)17-19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3
InChIKeyIRXZKASAHSBAHV-UHFFFAOYSA-N
XLogP3.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate (CID 142723670) is tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate is CC(C)(C)OC(=O)C1(Cc2ccccc2)CCN(Cc2ccccc2)C1=O.
What is the InChIKey of tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate?
The InChIKey is IRXZKASAHSBAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-22(2,3)27-21(26)23(16-18-10-6-4-7-11-18)14-15-24(20(23)25)17-19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3.
What are the key properties of tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate?
tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate has a molecular weight of 365.47 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 142723670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).