1-O-tert-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate

C11H17F2NO4 — CID 11129200

IUPAC1-O-tert-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17F2NO4/c1-10(2,3)18-9(16)14-6-11(12,13)5-7(14)8(15)17-4/h7H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyRQDZKOOUQIDZOG-ZETCQYMHSA-N
MW265.26 g/mol
LogP1.80
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate (PubChem CID 11129200) has the molecular formula C11H17F2NO4 and a molecular weight of 265.26 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
PubChem CID11129200
Molecular FormulaC11H17F2NO4
Molecular Weight265.26 g/mol
Exact Mass265.11
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17F2NO4/c1-10(2,3)18-9(16)14-6-11(12,13)5-7(14)8(15)17-4/h7H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyRQDZKOOUQIDZOG-ZETCQYMHSA-N
XLogP1.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate (CID 11129200) is 1-O-tert-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate?
The InChIKey is RQDZKOOUQIDZOG-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17F2NO4/c1-10(2,3)18-9(16)14-6-11(12,13)5-7(14)8(15)17-4/h7H,5-6H2,1-4H3/t7-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate has a molecular weight of 265.26 g/mol, XLogP of 1.80, 1 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 (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11129200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).