pyrrolidine-2,4-dicarboxylic acid

C6H9NO4 — CID 3868

IUPACpyrrolidine-2,4-dicarboxylic acid
SMILESO=C(O)C1CNC(C(=O)O)C1
InChIInChI=1S/C6H9NO4/c8-5(9)3-1-4(6(10)11)7-2-3/h3-4,7H,1-2H2,(H,8,9)(H,10,11)
InChIKeyNRSBQSJHFYZIPH-UHFFFAOYSA-N
MW159.14 g/mol
LogP-0.87
Rot. Bonds2

About pyrrolidine-2,4-dicarboxylic acid

pyrrolidine-2,4-dicarboxylic acid (PubChem CID 3868) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Namepyrrolidine-2,4-dicarboxylic acid
PubChem CID3868
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Namepyrrolidine-2,4-dicarboxylic acid
SMILESO=C(O)C1CNC(C(=O)O)C1
InChIInChI=1S/C6H9NO4/c8-5(9)3-1-4(6(10)11)7-2-3/h3-4,7H,1-2H2,(H,8,9)(H,10,11)
InChIKeyNRSBQSJHFYZIPH-UHFFFAOYSA-N
XLogP-0.87
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of pyrrolidine-2,4-dicarboxylic acid (CID 3868) is pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for pyrrolidine-2,4-dicarboxylic acid is O=C(O)C1CNC(C(=O)O)C1.
What is the InChIKey of pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is NRSBQSJHFYZIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c8-5(9)3-1-4(6(10)11)7-2-3/h3-4,7H,1-2H2,(H,8,9)(H,10,11).
What are the key properties of pyrrolidine-2,4-dicarboxylic acid?
pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 159.14 g/mol, XLogP of -0.87, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 3868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).