(3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylic acid

C8H11F2NO4 — CID 59800159

IUPAC(3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylic acid
SMILESO=C(O)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)O
InChIInChI=1S/C8H11F2NO4/c9-6(10)3-11-1-4(7(12)13)5(2-11)8(14)15/h4-6H,1-3H2,(H,12,13)(H,14,15)/t4-,5-/m0/s1
InChIKeyRUESXRXDNLNITM-WHFBIAKZSA-N
MW223.17 g/mol
LogP-0.03
Rot. Bonds4

About (3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylic acid

(3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylic acid (PubChem CID 59800159) has the molecular formula C8H11F2NO4 and a molecular weight of 223.17 g/mol. Its IUPAC name is (3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylic acid
PubChem CID59800159
Molecular FormulaC8H11F2NO4
Molecular Weight223.17 g/mol
Exact Mass223.07
IUPAC Name(3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylic acid
SMILESO=C(O)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)O
InChIInChI=1S/C8H11F2NO4/c9-6(10)3-11-1-4(7(12)13)5(2-11)8(14)15/h4-6H,1-3H2,(H,12,13)(H,14,15)/t4-,5-/m0/s1
InChIKeyRUESXRXDNLNITM-WHFBIAKZSA-N
XLogP-0.03
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.17
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylic acid?
The IUPAC name of (3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylic acid (CID 59800159) is (3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylic acid.
What is the SMILES notation for (3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylic acid?
The canonical SMILES for (3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylic acid is O=C(O)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)O.
What is the InChIKey of (3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylic acid?
The InChIKey is RUESXRXDNLNITM-WHFBIAKZSA-N. The full InChI is InChI=1S/C8H11F2NO4/c9-6(10)3-11-1-4(7(12)13)5(2-11)8(14)15/h4-6H,1-3H2,(H,12,13)(H,14,15)/t4-,5-/m0/s1.
What are the key properties of (3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylic acid?
(3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylic acid has a molecular weight of 223.17 g/mol, XLogP of -0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylic acid is sourced from PubChem (CID 59800159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).