1-pent-4-enoyl-3-propylpyrrolidine-3-carboxylic acid

C13H21NO3 — CID 63145830

IUPAC1-pent-4-enoyl-3-propylpyrrolidine-3-carboxylic acid
SMILESC=CCCC(=O)N1CCC(CCC)(C(=O)O)C1
InChIInChI=1S/C13H21NO3/c1-3-5-6-11(15)14-9-8-13(10-14,7-4-2)12(16)17/h3H,1,4-10H2,2H3,(H,16,17)
InChIKeyBPKXQIZEZWKFSD-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.06
Rot. Bonds6

About 1-pent-4-enoyl-3-propylpyrrolidine-3-carboxylic acid

1-pent-4-enoyl-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 63145830) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-pent-4-enoyl-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-pent-4-enoyl-3-propylpyrrolidine-3-carboxylic acid
PubChem CID63145830
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name1-pent-4-enoyl-3-propylpyrrolidine-3-carboxylic acid
SMILESC=CCCC(=O)N1CCC(CCC)(C(=O)O)C1
InChIInChI=1S/C13H21NO3/c1-3-5-6-11(15)14-9-8-13(10-14,7-4-2)12(16)17/h3H,1,4-10H2,2H3,(H,16,17)
InChIKeyBPKXQIZEZWKFSD-UHFFFAOYSA-N
XLogP2.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.06
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-pent-4-enoyl-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-pent-4-enoyl-3-propylpyrrolidine-3-carboxylic acid (CID 63145830) is 1-pent-4-enoyl-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-pent-4-enoyl-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-pent-4-enoyl-3-propylpyrrolidine-3-carboxylic acid is C=CCCC(=O)N1CCC(CCC)(C(=O)O)C1.
What is the InChIKey of 1-pent-4-enoyl-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is BPKXQIZEZWKFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-5-6-11(15)14-9-8-13(10-14,7-4-2)12(16)17/h3H,1,4-10H2,2H3,(H,16,17).
What are the key properties of 1-pent-4-enoyl-3-propylpyrrolidine-3-carboxylic acid?
1-pent-4-enoyl-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-4-enoyl-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63145830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).