2-O-tert-butyl 4-O-methyl (2R,3R,4R)-3-ethyl-5-oxopyrrolidine-2,4-dicarboxylate

C13H21NO5 — CID 14902553

IUPAC2-O-tert-butyl 4-O-methyl (2R,3R,4R)-3-ethyl-5-oxopyrrolidine-2,4-dicarboxylate
SMILESCC[C@@H]1[C@@H](C(=O)OC)C(=O)N[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-6-7-8(11(16)18-5)10(15)14-9(7)12(17)19-13(2,3)4/h7-9H,6H2,1-5H3,(H,14,15)/t7-,8-,9-/m1/s1
InChIKeySWUGEKTUVDGXSN-IWSPIJDZSA-N
MW271.31 g/mol
LogP0.64
Rot. Bonds3

About 2-O-tert-butyl 4-O-methyl (2R,3R,4R)-3-ethyl-5-oxopyrrolidine-2,4-dicarboxylate

2-O-tert-butyl 4-O-methyl (2R,3R,4R)-3-ethyl-5-oxopyrrolidine-2,4-dicarboxylate (PubChem CID 14902553) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-methyl (2R,3R,4R)-3-ethyl-5-oxopyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-methyl (2R,3R,4R)-3-ethyl-5-oxopyrrolidine-2,4-dicarboxylate
PubChem CID14902553
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name2-O-tert-butyl 4-O-methyl (2R,3R,4R)-3-ethyl-5-oxopyrrolidine-2,4-dicarboxylate
SMILESCC[C@@H]1[C@@H](C(=O)OC)C(=O)N[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-6-7-8(11(16)18-5)10(15)14-9(7)12(17)19-13(2,3)4/h7-9H,6H2,1-5H3,(H,14,15)/t7-,8-,9-/m1/s1
InChIKeySWUGEKTUVDGXSN-IWSPIJDZSA-N
XLogP0.64
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-O-tert-butyl 4-O-methyl (2R,3R,4R)-3-ethyl-5-oxopyrrolidine-2,4-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-tert-butyl 4-O-methyl (2R,3R,4R)-3-ethyl-5-oxopyrrolidine-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-methyl (2R,3R,4R)-3-ethyl-5-oxopyrrolidine-2,4-dicarboxylate (CID 14902553) is 2-O-tert-butyl 4-O-methyl (2R,3R,4R)-3-ethyl-5-oxopyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-methyl (2R,3R,4R)-3-ethyl-5-oxopyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-methyl (2R,3R,4R)-3-ethyl-5-oxopyrrolidine-2,4-dicarboxylate is CC[C@@H]1[C@@H](C(=O)OC)C(=O)N[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 4-O-methyl (2R,3R,4R)-3-ethyl-5-oxopyrrolidine-2,4-dicarboxylate?
The InChIKey is SWUGEKTUVDGXSN-IWSPIJDZSA-N. The full InChI is InChI=1S/C13H21NO5/c1-6-7-8(11(16)18-5)10(15)14-9(7)12(17)19-13(2,3)4/h7-9H,6H2,1-5H3,(H,14,15)/t7-,8-,9-/m1/s1.
What are the key properties of 2-O-tert-butyl 4-O-methyl (2R,3R,4R)-3-ethyl-5-oxopyrrolidine-2,4-dicarboxylate?
2-O-tert-butyl 4-O-methyl (2R,3R,4R)-3-ethyl-5-oxopyrrolidine-2,4-dicarboxylate has a molecular weight of 271.31 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-methyl (2R,3R,4R)-3-ethyl-5-oxopyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 14902553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).