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

C12H19NO3 — CID 63146283

IUPAC3-ethyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)C=C(C)C)C1
InChIInChI=1S/C12H19NO3/c1-4-12(11(15)16)5-6-13(8-12)10(14)7-9(2)3/h7H,4-6,8H2,1-3H3,(H,15,16)
InChIKeyIMRYAOYDDMUPGN-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.67
Rot. Bonds3

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

3-ethyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid (PubChem CID 63146283) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-ethyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid
PubChem CID63146283
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-ethyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)C=C(C)C)C1
InChIInChI=1S/C12H19NO3/c1-4-12(11(15)16)5-6-13(8-12)10(14)7-9(2)3/h7H,4-6,8H2,1-3H3,(H,15,16)
InChIKeyIMRYAOYDDMUPGN-UHFFFAOYSA-N
XLogP1.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid (CID 63146283) is 3-ethyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)C=C(C)C)C1.
What is the InChIKey of 3-ethyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IMRYAOYDDMUPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-12(11(15)16)5-6-13(8-12)10(14)7-9(2)3/h7H,4-6,8H2,1-3H3,(H,15,16).
What are the key properties of 3-ethyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid?
3-ethyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).