(E)-3-hydroxy-1-pyrrolidin-1-ylbut-2-en-1-one

C8H13NO2 — CID 126664114

IUPAC(E)-3-hydroxy-1-pyrrolidin-1-ylbut-2-en-1-one
SMILESC/C(O)=C\C(=O)N1CCCC1
InChIInChI=1S/C8H13NO2/c1-7(10)6-8(11)9-4-2-3-5-9/h6,10H,2-5H2,1H3/b7-6+
InChIKeyHOQCXVDRELHLOL-VOTSOKGWSA-N
MW155.20 g/mol
LogP1.07
Rot. Bonds1

About (E)-3-hydroxy-1-pyrrolidin-1-ylbut-2-en-1-one

(E)-3-hydroxy-1-pyrrolidin-1-ylbut-2-en-1-one (PubChem CID 126664114) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (E)-3-hydroxy-1-pyrrolidin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-3-hydroxy-1-pyrrolidin-1-ylbut-2-en-1-one
PubChem CID126664114
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(E)-3-hydroxy-1-pyrrolidin-1-ylbut-2-en-1-one
SMILESC/C(O)=C\C(=O)N1CCCC1
InChIInChI=1S/C8H13NO2/c1-7(10)6-8(11)9-4-2-3-5-9/h6,10H,2-5H2,1H3/b7-6+
InChIKeyHOQCXVDRELHLOL-VOTSOKGWSA-N
XLogP1.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-1-pyrrolidin-1-ylbut-2-en-1-one?
The IUPAC name of (E)-3-hydroxy-1-pyrrolidin-1-ylbut-2-en-1-one (CID 126664114) is (E)-3-hydroxy-1-pyrrolidin-1-ylbut-2-en-1-one.
What is the SMILES notation for (E)-3-hydroxy-1-pyrrolidin-1-ylbut-2-en-1-one?
The canonical SMILES for (E)-3-hydroxy-1-pyrrolidin-1-ylbut-2-en-1-one is C/C(O)=C\C(=O)N1CCCC1.
What is the InChIKey of (E)-3-hydroxy-1-pyrrolidin-1-ylbut-2-en-1-one?
The InChIKey is HOQCXVDRELHLOL-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H13NO2/c1-7(10)6-8(11)9-4-2-3-5-9/h6,10H,2-5H2,1H3/b7-6+.
What are the key properties of (E)-3-hydroxy-1-pyrrolidin-1-ylbut-2-en-1-one?
(E)-3-hydroxy-1-pyrrolidin-1-ylbut-2-en-1-one has a molecular weight of 155.20 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-1-pyrrolidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 126664114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).