pyrrolidine-1,3-dicarboxylic acid

C6H9NO4 — CID 22258620

IUPACpyrrolidine-1,3-dicarboxylic acid
SMILESO=C(O)C1CCN(C(=O)O)C1
InChIInChI=1S/C6H9NO4/c8-5(9)4-1-2-7(3-4)6(10)11/h4H,1-3H2,(H,8,9)(H,10,11)
InChIKeyADPQWEGXWVSSKZ-UHFFFAOYSA-N
MW159.14 g/mol
LogP0.07
Rot. Bonds1

About pyrrolidine-1,3-dicarboxylic acid

pyrrolidine-1,3-dicarboxylic acid (PubChem CID 22258620) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is pyrrolidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Namepyrrolidine-1,3-dicarboxylic acid
PubChem CID22258620
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Namepyrrolidine-1,3-dicarboxylic acid
SMILESO=C(O)C1CCN(C(=O)O)C1
InChIInChI=1S/C6H9NO4/c8-5(9)4-1-2-7(3-4)6(10)11/h4H,1-3H2,(H,8,9)(H,10,11)
InChIKeyADPQWEGXWVSSKZ-UHFFFAOYSA-N
XLogP0.07
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

piperidine-1,4-dicarboxylic acid
CID 18542445
1-carbamoylpyrrolidine-3-carboxylic acid
CID 19959123
1-(3-carbamoylpyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 114082318
1-(2,2-difluoroacetyl)pyrrolidine-3-carboxylic acid
CID 103840976
(3R)-3-(hydrazinecarbonyl)pyrrolidine-1-carboxylic acid
CID 146597457
1-(3,3-dicyclopropylprop-2-enoyl)pyrrolidine-3-carboxylic acid
CID 126782847
1-(2-cyclopropylacetyl)pyrrolidine-3-carboxylic acid
CID 63007289
1-carbamohydrazonoylpyrrolidine-3-carboxylic acid
CID 85054032
1-[cyclopentyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63032080
1-(piperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 63030374
1-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63032262
3-fluoropyrrolidine-1-carboxylic acid
CID 21071719

Frequently Asked Questions

What is the IUPAC name of pyrrolidine-1,3-dicarboxylic acid?
The IUPAC name of pyrrolidine-1,3-dicarboxylic acid (CID 22258620) is pyrrolidine-1,3-dicarboxylic acid.
What is the SMILES notation for pyrrolidine-1,3-dicarboxylic acid?
The canonical SMILES for pyrrolidine-1,3-dicarboxylic acid is O=C(O)C1CCN(C(=O)O)C1.
What is the InChIKey of pyrrolidine-1,3-dicarboxylic acid?
The InChIKey is ADPQWEGXWVSSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c8-5(9)4-1-2-7(3-4)6(10)11/h4H,1-3H2,(H,8,9)(H,10,11).
What are the key properties of pyrrolidine-1,3-dicarboxylic acid?
pyrrolidine-1,3-dicarboxylic acid has a molecular weight of 159.14 g/mol, XLogP of 0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidine-1,3-dicarboxylic acid is sourced from PubChem (CID 22258620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).