ditert-butyl 2-oxopyrrolidine-1,3-dicarboxylate

C14H23NO5 — CID 102250587

IUPACditert-butyl 2-oxopyrrolidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H23NO5/c1-13(2,3)19-11(17)9-7-8-15(10(9)16)12(18)20-14(4,5)6/h9H,7-8H2,1-6H3
InChIKeyQIXUDIGRBAMTIG-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.11
Rot. Bonds1

About ditert-butyl 2-oxopyrrolidine-1,3-dicarboxylate

ditert-butyl 2-oxopyrrolidine-1,3-dicarboxylate (PubChem CID 102250587) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is ditert-butyl 2-oxopyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-oxopyrrolidine-1,3-dicarboxylate
PubChem CID102250587
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Nameditert-butyl 2-oxopyrrolidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H23NO5/c1-13(2,3)19-11(17)9-7-8-15(10(9)16)12(18)20-14(4,5)6/h9H,7-8H2,1-6H3
InChIKeyQIXUDIGRBAMTIG-UHFFFAOYSA-N
XLogP2.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ditert-butyl 2-oxopyrrolidine-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-oxopyrrolidine-1,3-dicarboxylate?
The IUPAC name of ditert-butyl 2-oxopyrrolidine-1,3-dicarboxylate (CID 102250587) is ditert-butyl 2-oxopyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-oxopyrrolidine-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl 2-oxopyrrolidine-1,3-dicarboxylate is CC(C)(C)OC(=O)C1CCN(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of ditert-butyl 2-oxopyrrolidine-1,3-dicarboxylate?
The InChIKey is QIXUDIGRBAMTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-13(2,3)19-11(17)9-7-8-15(10(9)16)12(18)20-14(4,5)6/h9H,7-8H2,1-6H3.
What are the key properties of ditert-butyl 2-oxopyrrolidine-1,3-dicarboxylate?
ditert-butyl 2-oxopyrrolidine-1,3-dicarboxylate has a molecular weight of 285.34 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-oxopyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 102250587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).