3-ethyl-1-pent-4-enoylpyrrolidine-3-carboxylic acid

C12H19NO3 — CID 63144645

IUPAC3-ethyl-1-pent-4-enoylpyrrolidine-3-carboxylic acid
SMILESC=CCCC(=O)N1CCC(CC)(C(=O)O)C1
InChIInChI=1S/C12H19NO3/c1-3-5-6-10(14)13-8-7-12(4-2,9-13)11(15)16/h3H,1,4-9H2,2H3,(H,15,16)
InChIKeyVATFXSVAJMOXOX-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.67
Rot. Bonds5

About 3-ethyl-1-pent-4-enoylpyrrolidine-3-carboxylic acid

3-ethyl-1-pent-4-enoylpyrrolidine-3-carboxylic acid (PubChem CID 63144645) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-ethyl-1-pent-4-enoylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-pent-4-enoylpyrrolidine-3-carboxylic acid
PubChem CID63144645
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-ethyl-1-pent-4-enoylpyrrolidine-3-carboxylic acid
SMILESC=CCCC(=O)N1CCC(CC)(C(=O)O)C1
InChIInChI=1S/C12H19NO3/c1-3-5-6-10(14)13-8-7-12(4-2,9-13)11(15)16/h3H,1,4-9H2,2H3,(H,15,16)
InChIKeyVATFXSVAJMOXOX-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 3-ethyl-1-pent-4-enoylpyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-pent-4-enoylpyrrolidine-3-carboxylic acid (CID 63144645) is 3-ethyl-1-pent-4-enoylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-pent-4-enoylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-pent-4-enoylpyrrolidine-3-carboxylic acid is C=CCCC(=O)N1CCC(CC)(C(=O)O)C1.
What is the InChIKey of 3-ethyl-1-pent-4-enoylpyrrolidine-3-carboxylic acid?
The InChIKey is VATFXSVAJMOXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-5-6-10(14)13-8-7-12(4-2,9-13)11(15)16/h3H,1,4-9H2,2H3,(H,15,16).
What are the key properties of 3-ethyl-1-pent-4-enoylpyrrolidine-3-carboxylic acid?
3-ethyl-1-pent-4-enoylpyrrolidine-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 3-ethyl-1-pent-4-enoylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63144645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).