1-but-3-enoyl-3-propylpyrrolidine-3-carboxylic acid

C12H19NO3 — CID 63145875

IUPAC1-but-3-enoyl-3-propylpyrrolidine-3-carboxylic acid
SMILESC=CCC(=O)N1CCC(CCC)(C(=O)O)C1
InChIInChI=1S/C12H19NO3/c1-3-5-10(14)13-8-7-12(9-13,6-4-2)11(15)16/h3H,1,4-9H2,2H3,(H,15,16)
InChIKeyWXNBTHFHTDSWAG-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.67
Rot. Bonds5

About 1-but-3-enoyl-3-propylpyrrolidine-3-carboxylic acid

1-but-3-enoyl-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 63145875) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-but-3-enoyl-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-but-3-enoyl-3-propylpyrrolidine-3-carboxylic acid
PubChem CID63145875
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name1-but-3-enoyl-3-propylpyrrolidine-3-carboxylic acid
SMILESC=CCC(=O)N1CCC(CCC)(C(=O)O)C1
InChIInChI=1S/C12H19NO3/c1-3-5-10(14)13-8-7-12(9-13,6-4-2)11(15)16/h3H,1,4-9H2,2H3,(H,15,16)
InChIKeyWXNBTHFHTDSWAG-UHFFFAOYSA-N
XLogP1.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
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 1-but-3-enoyl-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-but-3-enoyl-3-propylpyrrolidine-3-carboxylic acid (CID 63145875) is 1-but-3-enoyl-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-but-3-enoyl-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-but-3-enoyl-3-propylpyrrolidine-3-carboxylic acid is C=CCC(=O)N1CCC(CCC)(C(=O)O)C1.
What is the InChIKey of 1-but-3-enoyl-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is WXNBTHFHTDSWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-5-10(14)13-8-7-12(9-13,6-4-2)11(15)16/h3H,1,4-9H2,2H3,(H,15,16).
What are the key properties of 1-but-3-enoyl-3-propylpyrrolidine-3-carboxylic acid?
1-but-3-enoyl-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enoyl-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63145875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).