2-(5-oxopyrrolidin-2-yl)but-3-enoic acid

C8H11NO3 — CID 175000273

IUPAC2-(5-oxopyrrolidin-2-yl)but-3-enoic acid
SMILESC=CC(C(=O)O)C1CCC(=O)N1
InChIInChI=1S/C8H11NO3/c1-2-5(8(11)12)6-3-4-7(10)9-6/h2,5-6H,1,3-4H2,(H,9,10)(H,11,12)
InChIKeyMXAUYYUWOUGSOD-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.15
Rot. Bonds3

About 2-(5-oxopyrrolidin-2-yl)but-3-enoic acid

2-(5-oxopyrrolidin-2-yl)but-3-enoic acid (PubChem CID 175000273) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-(5-oxopyrrolidin-2-yl)but-3-enoic acid.

Molecular Properties

Compound Name2-(5-oxopyrrolidin-2-yl)but-3-enoic acid
PubChem CID175000273
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name2-(5-oxopyrrolidin-2-yl)but-3-enoic acid
SMILESC=CC(C(=O)O)C1CCC(=O)N1
InChIInChI=1S/C8H11NO3/c1-2-5(8(11)12)6-3-4-7(10)9-6/h2,5-6H,1,3-4H2,(H,9,10)(H,11,12)
InChIKeyMXAUYYUWOUGSOD-UHFFFAOYSA-N
XLogP0.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.15
H-Bond Donors ≤ 52
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-(5-oxopyrrolidin-2-yl)but-3-enoic acid?
The IUPAC name of 2-(5-oxopyrrolidin-2-yl)but-3-enoic acid (CID 175000273) is 2-(5-oxopyrrolidin-2-yl)but-3-enoic acid.
What is the SMILES notation for 2-(5-oxopyrrolidin-2-yl)but-3-enoic acid?
The canonical SMILES for 2-(5-oxopyrrolidin-2-yl)but-3-enoic acid is C=CC(C(=O)O)C1CCC(=O)N1.
What is the InChIKey of 2-(5-oxopyrrolidin-2-yl)but-3-enoic acid?
The InChIKey is MXAUYYUWOUGSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-2-5(8(11)12)6-3-4-7(10)9-6/h2,5-6H,1,3-4H2,(H,9,10)(H,11,12).
What are the key properties of 2-(5-oxopyrrolidin-2-yl)but-3-enoic acid?
2-(5-oxopyrrolidin-2-yl)but-3-enoic acid has a molecular weight of 169.18 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxopyrrolidin-2-yl)but-3-enoic acid is sourced from PubChem (CID 175000273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).