3-ethyl-1-(2-methylpent-2-enoyl)pyrrolidine-3-carboxylic acid

C13H21NO3 — CID 76986317

IUPAC3-ethyl-1-(2-methylpent-2-enoyl)pyrrolidine-3-carboxylic acid
SMILESCCC=C(C)C(=O)N1CCC(CC)(C(=O)O)C1
InChIInChI=1S/C13H21NO3/c1-4-6-10(3)11(15)14-8-7-13(5-2,9-14)12(16)17/h6H,4-5,7-9H2,1-3H3,(H,16,17)
InChIKeyUNNKIPYILRJBFO-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.06
Rot. Bonds4

About 3-ethyl-1-(2-methylpent-2-enoyl)pyrrolidine-3-carboxylic acid

3-ethyl-1-(2-methylpent-2-enoyl)pyrrolidine-3-carboxylic acid (PubChem CID 76986317) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-ethyl-1-(2-methylpent-2-enoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(2-methylpent-2-enoyl)pyrrolidine-3-carboxylic acid
PubChem CID76986317
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-ethyl-1-(2-methylpent-2-enoyl)pyrrolidine-3-carboxylic acid
SMILESCCC=C(C)C(=O)N1CCC(CC)(C(=O)O)C1
InChIInChI=1S/C13H21NO3/c1-4-6-10(3)11(15)14-8-7-13(5-2,9-14)12(16)17/h6H,4-5,7-9H2,1-3H3,(H,16,17)
InChIKeyUNNKIPYILRJBFO-UHFFFAOYSA-N
XLogP2.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2-methylpent-2-enoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(2-methylpent-2-enoyl)pyrrolidine-3-carboxylic acid (CID 76986317) is 3-ethyl-1-(2-methylpent-2-enoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(2-methylpent-2-enoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(2-methylpent-2-enoyl)pyrrolidine-3-carboxylic acid is CCC=C(C)C(=O)N1CCC(CC)(C(=O)O)C1.
What is the InChIKey of 3-ethyl-1-(2-methylpent-2-enoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UNNKIPYILRJBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-6-10(3)11(15)14-8-7-13(5-2,9-14)12(16)17/h6H,4-5,7-9H2,1-3H3,(H,16,17).
What are the key properties of 3-ethyl-1-(2-methylpent-2-enoyl)pyrrolidine-3-carboxylic acid?
3-ethyl-1-(2-methylpent-2-enoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-methylpent-2-enoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 76986317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).