4-(3-methylpyrrolidin-1-yl)but-2-enoic acid

C9H15NO2 — CID 76940993

IUPAC4-(3-methylpyrrolidin-1-yl)but-2-enoic acid
SMILESCC1CCN(CC=CC(=O)O)C1
InChIInChI=1S/C9H15NO2/c1-8-4-6-10(7-8)5-2-3-9(11)12/h2-3,8H,4-7H2,1H3,(H,11,12)
InChIKeyJUZFHFKGWUMXOS-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.97
Rot. Bonds3

About 4-(3-methylpyrrolidin-1-yl)but-2-enoic acid

4-(3-methylpyrrolidin-1-yl)but-2-enoic acid (PubChem CID 76940993) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 4-(3-methylpyrrolidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(3-methylpyrrolidin-1-yl)but-2-enoic acid
PubChem CID76940993
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name4-(3-methylpyrrolidin-1-yl)but-2-enoic acid
SMILESCC1CCN(CC=CC(=O)O)C1
InChIInChI=1S/C9H15NO2/c1-8-4-6-10(7-8)5-2-3-9(11)12/h2-3,8H,4-7H2,1H3,(H,11,12)
InChIKeyJUZFHFKGWUMXOS-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpyrrolidin-1-yl)but-2-enoic acid?
The IUPAC name of 4-(3-methylpyrrolidin-1-yl)but-2-enoic acid (CID 76940993) is 4-(3-methylpyrrolidin-1-yl)but-2-enoic acid.
What is the SMILES notation for 4-(3-methylpyrrolidin-1-yl)but-2-enoic acid?
The canonical SMILES for 4-(3-methylpyrrolidin-1-yl)but-2-enoic acid is CC1CCN(CC=CC(=O)O)C1.
What is the InChIKey of 4-(3-methylpyrrolidin-1-yl)but-2-enoic acid?
The InChIKey is JUZFHFKGWUMXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-8-4-6-10(7-8)5-2-3-9(11)12/h2-3,8H,4-7H2,1H3,(H,11,12).
What are the key properties of 4-(3-methylpyrrolidin-1-yl)but-2-enoic acid?
4-(3-methylpyrrolidin-1-yl)but-2-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 4-(3-methylpyrrolidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 76940993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).