3-(1-methylpyrrolidin-3-yl)but-3-enoic acid

C9H15NO2 — CID 117268248

IUPAC3-(1-methylpyrrolidin-3-yl)but-3-enoic acid
SMILESC=C(CC(=O)O)C1CCN(C)C1
InChIInChI=1S/C9H15NO2/c1-7(5-9(11)12)8-3-4-10(2)6-8/h8H,1,3-6H2,2H3,(H,11,12)
InChIKeyZESOENWMOIHYDC-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.97
Rot. Bonds3

About 3-(1-methylpyrrolidin-3-yl)but-3-enoic acid

3-(1-methylpyrrolidin-3-yl)but-3-enoic acid (PubChem CID 117268248) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3-(1-methylpyrrolidin-3-yl)but-3-enoic acid.

Molecular Properties

Compound Name3-(1-methylpyrrolidin-3-yl)but-3-enoic acid
PubChem CID117268248
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3-(1-methylpyrrolidin-3-yl)but-3-enoic acid
SMILESC=C(CC(=O)O)C1CCN(C)C1
InChIInChI=1S/C9H15NO2/c1-7(5-9(11)12)8-3-4-10(2)6-8/h8H,1,3-6H2,2H3,(H,11,12)
InChIKeyZESOENWMOIHYDC-UHFFFAOYSA-N
XLogP0.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R)-Carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic Acid
CID 129880566
3-(1-Methylpyrrolidin-3-yl)propanoic acid
CID 79006863
2-[(1-Methyl-5-oxopyrrolidin-3-yl)methyl]prop-2-enoic acid
CID 54487758
2-(4-Prop-1-en-2-ylpyrrolidin-3-yl)acetic acid
CID 86003229
2-[1-(2-Methylidenebutyl)pyrrolidin-3-yl]acetic acid
CID 66046223
3-(1-Pent-4-enoylpyrrolidin-3-yl)propanoic acid
CID 81715414
3-[1-(3-Methylbut-2-enyl)pyrrolidin-3-yl]propanoic acid
CID 81718543
3-[1-[(E)-but-2-enyl]pyrrolidin-3-yl]propanoic acid
CID 81718552
3-(1-Prop-2-enylpyrrolidin-3-yl)propanoic acid
CID 81718858
3-[1-(2-Methylidenebutyl)pyrrolidin-3-yl]propanoic acid
CID 81719020
3-(1-But-3-en-2-ylpyrrolidin-3-yl)propanoic acid
CID 81719504
3-[1-(2-Methylprop-2-enyl)pyrrolidin-3-yl]propanoic acid
CID 81719666

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrolidin-3-yl)but-3-enoic acid?
The IUPAC name of 3-(1-methylpyrrolidin-3-yl)but-3-enoic acid (CID 117268248) is 3-(1-methylpyrrolidin-3-yl)but-3-enoic acid.
What is the SMILES notation for 3-(1-methylpyrrolidin-3-yl)but-3-enoic acid?
The canonical SMILES for 3-(1-methylpyrrolidin-3-yl)but-3-enoic acid is C=C(CC(=O)O)C1CCN(C)C1.
What is the InChIKey of 3-(1-methylpyrrolidin-3-yl)but-3-enoic acid?
The InChIKey is ZESOENWMOIHYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(5-9(11)12)8-3-4-10(2)6-8/h8H,1,3-6H2,2H3,(H,11,12).
What are the key properties of 3-(1-methylpyrrolidin-3-yl)but-3-enoic acid?
3-(1-methylpyrrolidin-3-yl)but-3-enoic acid has a molecular weight of 169.22 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrolidin-3-yl)but-3-enoic acid is sourced from PubChem (CID 117268248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).