2-(1-ethenylpyrrolidin-2-yl)but-3-enoic acid

C10H15NO2 — CID 90242654

IUPAC2-(1-ethenylpyrrolidin-2-yl)but-3-enoic acid
SMILESC=CC(C(=O)O)C1CCCN1C=C
InChIInChI=1S/C10H15NO2/c1-3-8(10(12)13)9-6-5-7-11(9)4-2/h3-4,8-9H,1-2,5-7H2,(H,12,13)
InChIKeyWBAHVSUJWOCMFM-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.48
Rot. Bonds4

About 2-(1-ethenylpyrrolidin-2-yl)but-3-enoic acid

2-(1-ethenylpyrrolidin-2-yl)but-3-enoic acid (PubChem CID 90242654) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 2-(1-ethenylpyrrolidin-2-yl)but-3-enoic acid.

Molecular Properties

Compound Name2-(1-ethenylpyrrolidin-2-yl)but-3-enoic acid
PubChem CID90242654
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name2-(1-ethenylpyrrolidin-2-yl)but-3-enoic acid
SMILESC=CC(C(=O)O)C1CCCN1C=C
InChIInChI=1S/C10H15NO2/c1-3-8(10(12)13)9-6-5-7-11(9)4-2/h3-4,8-9H,1-2,5-7H2,(H,12,13)
InChIKeyWBAHVSUJWOCMFM-UHFFFAOYSA-N
XLogP1.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethenylpyrrolidin-2-yl)but-3-enoic acid?
The IUPAC name of 2-(1-ethenylpyrrolidin-2-yl)but-3-enoic acid (CID 90242654) is 2-(1-ethenylpyrrolidin-2-yl)but-3-enoic acid.
What is the SMILES notation for 2-(1-ethenylpyrrolidin-2-yl)but-3-enoic acid?
The canonical SMILES for 2-(1-ethenylpyrrolidin-2-yl)but-3-enoic acid is C=CC(C(=O)O)C1CCCN1C=C.
What is the InChIKey of 2-(1-ethenylpyrrolidin-2-yl)but-3-enoic acid?
The InChIKey is WBAHVSUJWOCMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-8(10(12)13)9-6-5-7-11(9)4-2/h3-4,8-9H,1-2,5-7H2,(H,12,13).
What are the key properties of 2-(1-ethenylpyrrolidin-2-yl)but-3-enoic acid?
2-(1-ethenylpyrrolidin-2-yl)but-3-enoic acid has a molecular weight of 181.23 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethenylpyrrolidin-2-yl)but-3-enoic acid is sourced from PubChem (CID 90242654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).