dimethyl (3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate

C10H15F2NO4 — CID 59800156

IUPACdimethyl (3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)OC
InChIInChI=1S/C10H15F2NO4/c1-16-9(14)6-3-13(5-8(11)12)4-7(6)10(15)17-2/h6-8H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyBUXAGPXEWMBDSJ-BQBZGAKWSA-N
MW251.23 g/mol
LogP0.15
Rot. Bonds4

About dimethyl (3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate

dimethyl (3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate (PubChem CID 59800156) has the molecular formula C10H15F2NO4 and a molecular weight of 251.23 g/mol. Its IUPAC name is dimethyl (3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate
PubChem CID59800156
Molecular FormulaC10H15F2NO4
Molecular Weight251.23 g/mol
Exact Mass251.10
IUPAC Namedimethyl (3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)OC
InChIInChI=1S/C10H15F2NO4/c1-16-9(14)6-3-13(5-8(11)12)4-7(6)10(15)17-2/h6-8H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyBUXAGPXEWMBDSJ-BQBZGAKWSA-N
XLogP0.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate?
The IUPAC name of dimethyl (3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate (CID 59800156) is dimethyl (3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate?
The canonical SMILES for dimethyl (3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate is COC(=O)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate?
The InChIKey is BUXAGPXEWMBDSJ-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H15F2NO4/c1-16-9(14)6-3-13(5-8(11)12)4-7(6)10(15)17-2/h6-8H,3-5H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of dimethyl (3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate?
dimethyl (3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate has a molecular weight of 251.23 g/mol, XLogP of 0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate is sourced from PubChem (CID 59800156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).