(E)-1-[(3R)-pyrrolidin-3-yl]but-2-en-1-one

C8H13NO — CID 165349763

IUPAC(E)-1-[(3R)-pyrrolidin-3-yl]but-2-en-1-one
SMILESC/C=C/C(=O)[C@@H]1CCNC1
InChIInChI=1S/C8H13NO/c1-2-3-8(10)7-4-5-9-6-7/h2-3,7,9H,4-6H2,1H3/b3-2+/t7-/m1/s1
InChIKeyOTLGUNKJFGBIAH-TYWZFMJISA-N
MW139.20 g/mol
LogP0.74
Rot. Bonds2

About (E)-1-[(3R)-pyrrolidin-3-yl]but-2-en-1-one

(E)-1-[(3R)-pyrrolidin-3-yl]but-2-en-1-one (PubChem CID 165349763) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (E)-1-[(3R)-pyrrolidin-3-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R)-pyrrolidin-3-yl]but-2-en-1-one
PubChem CID165349763
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(E)-1-[(3R)-pyrrolidin-3-yl]but-2-en-1-one
SMILESC/C=C/C(=O)[C@@H]1CCNC1
InChIInChI=1S/C8H13NO/c1-2-3-8(10)7-4-5-9-6-7/h2-3,7,9H,4-6H2,1H3/b3-2+/t7-/m1/s1
InChIKeyOTLGUNKJFGBIAH-TYWZFMJISA-N
XLogP0.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.74
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 (E)-1-[(3R)-pyrrolidin-3-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[(3R)-pyrrolidin-3-yl]but-2-en-1-one (CID 165349763) is (E)-1-[(3R)-pyrrolidin-3-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R)-pyrrolidin-3-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[(3R)-pyrrolidin-3-yl]but-2-en-1-one is C/C=C/C(=O)[C@@H]1CCNC1.
What is the InChIKey of (E)-1-[(3R)-pyrrolidin-3-yl]but-2-en-1-one?
The InChIKey is OTLGUNKJFGBIAH-TYWZFMJISA-N. The full InChI is InChI=1S/C8H13NO/c1-2-3-8(10)7-4-5-9-6-7/h2-3,7,9H,4-6H2,1H3/b3-2+/t7-/m1/s1.
What are the key properties of (E)-1-[(3R)-pyrrolidin-3-yl]but-2-en-1-one?
(E)-1-[(3R)-pyrrolidin-3-yl]but-2-en-1-one has a molecular weight of 139.20 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R)-pyrrolidin-3-yl]but-2-en-1-one is sourced from PubChem (CID 165349763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).