3-fluoropyrrolidine-3,4-dicarboxylic acid

C6H8FNO4 — CID 165465932

IUPAC3-fluoropyrrolidine-3,4-dicarboxylic acid
SMILESO=C(O)C1CNCC1(F)C(=O)O
InChIInChI=1S/C6H8FNO4/c7-6(5(11)12)2-8-1-3(6)4(9)10/h3,8H,1-2H2,(H,9,10)(H,11,12)
InChIKeyYFSRVBIHKGSDJK-UHFFFAOYSA-N
MW177.13 g/mol
LogP-0.92
Rot. Bonds2

About 3-fluoropyrrolidine-3,4-dicarboxylic acid

3-fluoropyrrolidine-3,4-dicarboxylic acid (PubChem CID 165465932) has the molecular formula C6H8FNO4 and a molecular weight of 177.13 g/mol. Its IUPAC name is 3-fluoropyrrolidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name3-fluoropyrrolidine-3,4-dicarboxylic acid
PubChem CID165465932
Molecular FormulaC6H8FNO4
Molecular Weight177.13 g/mol
Exact Mass177.04
IUPAC Name3-fluoropyrrolidine-3,4-dicarboxylic acid
SMILESO=C(O)C1CNCC1(F)C(=O)O
InChIInChI=1S/C6H8FNO4/c7-6(5(11)12)2-8-1-3(6)4(9)10/h3,8H,1-2H2,(H,9,10)(H,11,12)
InChIKeyYFSRVBIHKGSDJK-UHFFFAOYSA-N
XLogP-0.92
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.13
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoropyrrolidine-3,4-dicarboxylic acid?
The IUPAC name of 3-fluoropyrrolidine-3,4-dicarboxylic acid (CID 165465932) is 3-fluoropyrrolidine-3,4-dicarboxylic acid.
What is the SMILES notation for 3-fluoropyrrolidine-3,4-dicarboxylic acid?
The canonical SMILES for 3-fluoropyrrolidine-3,4-dicarboxylic acid is O=C(O)C1CNCC1(F)C(=O)O.
What is the InChIKey of 3-fluoropyrrolidine-3,4-dicarboxylic acid?
The InChIKey is YFSRVBIHKGSDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FNO4/c7-6(5(11)12)2-8-1-3(6)4(9)10/h3,8H,1-2H2,(H,9,10)(H,11,12).
What are the key properties of 3-fluoropyrrolidine-3,4-dicarboxylic acid?
3-fluoropyrrolidine-3,4-dicarboxylic acid has a molecular weight of 177.13 g/mol, XLogP of -0.92, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropyrrolidine-3,4-dicarboxylic acid is sourced from PubChem (CID 165465932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).