(E)-4-(2,2-dimethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid

C11H19NO2 — CID 63778152

IUPAC(E)-4-(2,2-dimethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)CN1CCCC1(C)C
InChIInChI=1S/C11H19NO2/c1-9(7-10(13)14)8-12-6-4-5-11(12,2)3/h7H,4-6,8H2,1-3H3,(H,13,14)/b9-7+
InChIKeyUIPOQAHJOADCKI-VQHVLOKHSA-N
MW197.28 g/mol
LogP1.89
Rot. Bonds3

About (E)-4-(2,2-dimethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid

(E)-4-(2,2-dimethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid (PubChem CID 63778152) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (E)-4-(2,2-dimethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,2-dimethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid
PubChem CID63778152
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(E)-4-(2,2-dimethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)CN1CCCC1(C)C
InChIInChI=1S/C11H19NO2/c1-9(7-10(13)14)8-12-6-4-5-11(12,2)3/h7H,4-6,8H2,1-3H3,(H,13,14)/b9-7+
InChIKeyUIPOQAHJOADCKI-VQHVLOKHSA-N
XLogP1.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-(2,2-dimethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,2-dimethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(2,2-dimethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid (CID 63778152) is (E)-4-(2,2-dimethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(2,2-dimethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(2,2-dimethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid is C/C(=C\C(=O)O)CN1CCCC1(C)C.
What is the InChIKey of (E)-4-(2,2-dimethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid?
The InChIKey is UIPOQAHJOADCKI-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H19NO2/c1-9(7-10(13)14)8-12-6-4-5-11(12,2)3/h7H,4-6,8H2,1-3H3,(H,13,14)/b9-7+.
What are the key properties of (E)-4-(2,2-dimethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid?
(E)-4-(2,2-dimethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid has a molecular weight of 197.28 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,2-dimethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 63778152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).