3-prop-2-enylpyrrolidine-1,3-dicarboxylic acid

C9H13NO4 — CID 21113251

IUPAC3-prop-2-enylpyrrolidine-1,3-dicarboxylic acid
SMILESC=CCC1(C(=O)O)CCN(C(=O)O)C1
InChIInChI=1S/C9H13NO4/c1-2-3-9(7(11)12)4-5-10(6-9)8(13)14/h2H,1,3-6H2,(H,11,12)(H,13,14)
InChIKeyNFPVTOZBNMGUMG-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.02
Rot. Bonds3

About 3-prop-2-enylpyrrolidine-1,3-dicarboxylic acid

3-prop-2-enylpyrrolidine-1,3-dicarboxylic acid (PubChem CID 21113251) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-prop-2-enylpyrrolidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3-prop-2-enylpyrrolidine-1,3-dicarboxylic acid
PubChem CID21113251
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name3-prop-2-enylpyrrolidine-1,3-dicarboxylic acid
SMILESC=CCC1(C(=O)O)CCN(C(=O)O)C1
InChIInChI=1S/C9H13NO4/c1-2-3-9(7(11)12)4-5-10(6-9)8(13)14/h2H,1,3-6H2,(H,11,12)(H,13,14)
InChIKeyNFPVTOZBNMGUMG-UHFFFAOYSA-N
XLogP1.02
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylpyrrolidine-1,3-dicarboxylic acid?
The IUPAC name of 3-prop-2-enylpyrrolidine-1,3-dicarboxylic acid (CID 21113251) is 3-prop-2-enylpyrrolidine-1,3-dicarboxylic acid.
What is the SMILES notation for 3-prop-2-enylpyrrolidine-1,3-dicarboxylic acid?
The canonical SMILES for 3-prop-2-enylpyrrolidine-1,3-dicarboxylic acid is C=CCC1(C(=O)O)CCN(C(=O)O)C1.
What is the InChIKey of 3-prop-2-enylpyrrolidine-1,3-dicarboxylic acid?
The InChIKey is NFPVTOZBNMGUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-2-3-9(7(11)12)4-5-10(6-9)8(13)14/h2H,1,3-6H2,(H,11,12)(H,13,14).
What are the key properties of 3-prop-2-enylpyrrolidine-1,3-dicarboxylic acid?
3-prop-2-enylpyrrolidine-1,3-dicarboxylic acid has a molecular weight of 199.21 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylpyrrolidine-1,3-dicarboxylic acid is sourced from PubChem (CID 21113251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).