1-[(2S,3R)-3-aminooxolan-2-yl]but-3-en-1-one

C8H13NO2 — CID 165467410

IUPAC1-[(2S,3R)-3-aminooxolan-2-yl]but-3-en-1-one
SMILESC=CCC(=O)[C@H]1OCC[C@H]1N
InChIInChI=1S/C8H13NO2/c1-2-3-7(10)8-6(9)4-5-11-8/h2,6,8H,1,3-5,9H2/t6-,8+/m1/s1
InChIKeyZIRIUCKSTPLYJV-SVRRBLITSA-N
MW155.20 g/mol
LogP0.25
Rot. Bonds3

About 1-[(2S,3R)-3-aminooxolan-2-yl]but-3-en-1-one

1-[(2S,3R)-3-aminooxolan-2-yl]but-3-en-1-one (PubChem CID 165467410) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 1-[(2S,3R)-3-aminooxolan-2-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[(2S,3R)-3-aminooxolan-2-yl]but-3-en-1-one
PubChem CID165467410
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name1-[(2S,3R)-3-aminooxolan-2-yl]but-3-en-1-one
SMILESC=CCC(=O)[C@H]1OCC[C@H]1N
InChIInChI=1S/C8H13NO2/c1-2-3-7(10)8-6(9)4-5-11-8/h2,6,8H,1,3-5,9H2/t6-,8+/m1/s1
InChIKeyZIRIUCKSTPLYJV-SVRRBLITSA-N
XLogP0.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[(2S,3R)-3-aminooxolan-2-yl]but-3-en-1-one?
The IUPAC name of 1-[(2S,3R)-3-aminooxolan-2-yl]but-3-en-1-one (CID 165467410) is 1-[(2S,3R)-3-aminooxolan-2-yl]but-3-en-1-one.
What is the SMILES notation for 1-[(2S,3R)-3-aminooxolan-2-yl]but-3-en-1-one?
The canonical SMILES for 1-[(2S,3R)-3-aminooxolan-2-yl]but-3-en-1-one is C=CCC(=O)[C@H]1OCC[C@H]1N.
What is the InChIKey of 1-[(2S,3R)-3-aminooxolan-2-yl]but-3-en-1-one?
The InChIKey is ZIRIUCKSTPLYJV-SVRRBLITSA-N. The full InChI is InChI=1S/C8H13NO2/c1-2-3-7(10)8-6(9)4-5-11-8/h2,6,8H,1,3-5,9H2/t6-,8+/m1/s1.
What are the key properties of 1-[(2S,3R)-3-aminooxolan-2-yl]but-3-en-1-one?
1-[(2S,3R)-3-aminooxolan-2-yl]but-3-en-1-one has a molecular weight of 155.20 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-aminooxolan-2-yl]but-3-en-1-one is sourced from PubChem (CID 165467410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).