2-O-benzyl 1-O-tert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate

C17H21NO5 — CID 820870

IUPAC2-O-benzyl 1-O-tert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO5/c1-17(2,3)23-16(21)18-13(9-10-14(18)19)15(20)22-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m1/s1
InChIKeyTZNBTMCEMLXYEM-CYBMUJFWSA-N
MW319.36 g/mol
LogP2.66
Rot. Bonds3

About 2-O-benzyl 1-O-tert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 820870) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID820870
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name2-O-benzyl 1-O-tert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO5/c1-17(2,3)23-16(21)18-13(9-10-14(18)19)15(20)22-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m1/s1
InChIKeyTZNBTMCEMLXYEM-CYBMUJFWSA-N
XLogP2.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-O-benzyl 1-O-tert-butyl (2R)-5-oxopyrrolidine-1,2-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 2-O-benzyl 1-O-tert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate (CID 820870) is 2-O-benzyl 1-O-tert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C(=O)CC[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is TZNBTMCEMLXYEM-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21NO5/c1-17(2,3)23-16(21)18-13(9-10-14(18)19)15(20)22-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m1/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 820870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).