1-O-tert-butyl 2-O-methyl 2-(2,2-difluoroethyl)pyrrolidine-1,2-dicarboxylate

C13H21F2NO4 — CID 83080830

IUPAC1-O-tert-butyl 2-O-methyl 2-(2,2-difluoroethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(CC(F)F)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21F2NO4/c1-12(2,3)20-11(18)16-7-5-6-13(16,8-9(14)15)10(17)19-4/h9H,5-8H2,1-4H3
InChIKeyZJBWBWLTKGFLFC-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.58
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl 2-(2,2-difluoroethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 2-(2,2-difluoroethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 83080830) has the molecular formula C13H21F2NO4 and a molecular weight of 293.31 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 2-(2,2-difluoroethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 2-(2,2-difluoroethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID83080830
Molecular FormulaC13H21F2NO4
Molecular Weight293.31 g/mol
Exact Mass293.14
IUPAC Name1-O-tert-butyl 2-O-methyl 2-(2,2-difluoroethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(CC(F)F)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21F2NO4/c1-12(2,3)20-11(18)16-7-5-6-13(16,8-9(14)15)10(17)19-4/h9H,5-8H2,1-4H3
InChIKeyZJBWBWLTKGFLFC-UHFFFAOYSA-N
XLogP2.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-tert-butyl 2-O-methyl 2-(2,2-difluoroethyl)pyrrolidine-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 1-O-tert-butyl 2-O-methyl 2-(2,2-difluoroethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 2-(2,2-difluoroethyl)pyrrolidine-1,2-dicarboxylate (CID 83080830) is 1-O-tert-butyl 2-O-methyl 2-(2,2-difluoroethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 2-(2,2-difluoroethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 2-(2,2-difluoroethyl)pyrrolidine-1,2-dicarboxylate is COC(=O)C1(CC(F)F)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 2-(2,2-difluoroethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is ZJBWBWLTKGFLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO4/c1-12(2,3)20-11(18)16-7-5-6-13(16,8-9(14)15)10(17)19-4/h9H,5-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 2-(2,2-difluoroethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 2-(2,2-difluoroethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 293.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 2-(2,2-difluoroethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 83080830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).