4-prop-2-enyl-4-propylpyrrolidine-1,2-dicarboxylic acid

C12H19NO4 — CID 21076070

IUPAC4-prop-2-enyl-4-propylpyrrolidine-1,2-dicarboxylic acid
SMILESC=CCC1(CCC)CC(C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C12H19NO4/c1-3-5-12(6-4-2)7-9(10(14)15)13(8-12)11(16)17/h3,9H,1,4-8H2,2H3,(H,14,15)(H,16,17)
InChIKeyHIPUJHIJXOAHOR-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.19
Rot. Bonds5

About 4-prop-2-enyl-4-propylpyrrolidine-1,2-dicarboxylic acid

4-prop-2-enyl-4-propylpyrrolidine-1,2-dicarboxylic acid (PubChem CID 21076070) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-prop-2-enyl-4-propylpyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-prop-2-enyl-4-propylpyrrolidine-1,2-dicarboxylic acid
PubChem CID21076070
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name4-prop-2-enyl-4-propylpyrrolidine-1,2-dicarboxylic acid
SMILESC=CCC1(CCC)CC(C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C12H19NO4/c1-3-5-12(6-4-2)7-9(10(14)15)13(8-12)11(16)17/h3,9H,1,4-8H2,2H3,(H,14,15)(H,16,17)
InChIKeyHIPUJHIJXOAHOR-UHFFFAOYSA-N
XLogP2.19
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.19
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 4-prop-2-enyl-4-propylpyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of 4-prop-2-enyl-4-propylpyrrolidine-1,2-dicarboxylic acid (CID 21076070) is 4-prop-2-enyl-4-propylpyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for 4-prop-2-enyl-4-propylpyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for 4-prop-2-enyl-4-propylpyrrolidine-1,2-dicarboxylic acid is C=CCC1(CCC)CC(C(=O)O)N(C(=O)O)C1.
What is the InChIKey of 4-prop-2-enyl-4-propylpyrrolidine-1,2-dicarboxylic acid?
The InChIKey is HIPUJHIJXOAHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-5-12(6-4-2)7-9(10(14)15)13(8-12)11(16)17/h3,9H,1,4-8H2,2H3,(H,14,15)(H,16,17).
What are the key properties of 4-prop-2-enyl-4-propylpyrrolidine-1,2-dicarboxylic acid?
4-prop-2-enyl-4-propylpyrrolidine-1,2-dicarboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enyl-4-propylpyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 21076070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).