4-(2-ethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid

C11H19NO2 — CID 77005923

IUPAC4-(2-ethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid
SMILESCCC1CCCN1CC(C)=CC(=O)O
InChIInChI=1S/C11H19NO2/c1-3-10-5-4-6-12(10)8-9(2)7-11(13)14/h7,10H,3-6,8H2,1-2H3,(H,13,14)
InChIKeySLWXPUZKPOGNCE-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.89
Rot. Bonds4

About 4-(2-ethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid

4-(2-ethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid (PubChem CID 77005923) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 4-(2-ethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2-ethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid
PubChem CID77005923
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name4-(2-ethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid
SMILESCCC1CCCN1CC(C)=CC(=O)O
InChIInChI=1S/C11H19NO2/c1-3-10-5-4-6-12(10)8-9(2)7-11(13)14/h7,10H,3-6,8H2,1-2H3,(H,13,14)
InChIKeySLWXPUZKPOGNCE-UHFFFAOYSA-N
XLogP1.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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'}

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Related Compounds

4-(2-ethylazepan-1-yl)-3-methylbut-2-enoic acid
CID 104690512
4-(3-ethylmorpholin-4-yl)-3-methylbut-2-enoic acid
CID 77006511
4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbut-2-enoic acid
CID 103236006
1-cyclopentyl-2-(2-ethylpyrrolidin-1-yl)ethanone
CID 104750099
4-(2-ethylpyrrolidin-1-yl)but-2-enoic acid
CID 76940947
1-(2-ethylazepan-1-yl)butan-2-one
CID 104690718
4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-methylbut-2-enoic acid
CID 79319274
tert-butyl 2-(2-ethylpyrrolidin-1-yl)acetate
CID 67953868
2-(2-ethylpiperidin-1-yl)-N-methylacetamide
CID 130635124
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-methylbut-2-enoic acid
CID 77006068
4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-methylbut-2-enoic acid
CID 104967856
ethyl 2-[(2S)-2-ethylpiperidin-1-yl]acetate
CID 51697484

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(2-ethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid (CID 77005923) is 4-(2-ethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(2-ethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(2-ethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid is CCC1CCCN1CC(C)=CC(=O)O.
What is the InChIKey of 4-(2-ethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid?
The InChIKey is SLWXPUZKPOGNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-3-10-5-4-6-12(10)8-9(2)7-11(13)14/h7,10H,3-6,8H2,1-2H3,(H,13,14).
What are the key properties of 4-(2-ethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid?
4-(2-ethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid has a molecular weight of 197.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 77005923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).