(E)-3-oxo-2-piperidin-1-ylprop-1-en-1-olate

C8H12NO2- — CID 58959062

IUPAC(E)-3-oxo-2-piperidin-1-ylprop-1-en-1-olate
SMILESO=C/C(=C\[O-])N1CCCCC1
InChIInChI=1S/C8H13NO2/c10-6-8(7-11)9-4-2-1-3-5-9/h6-7,10H,1-5H2/p-1/b8-6+
InChIKeyBLGPVPVVBUPJNY-SOFGYWHQSA-M
MW154.19 g/mol
LogP-0.13
Rot. Bonds2

About (E)-3-oxo-2-piperidin-1-ylprop-1-en-1-olate

(E)-3-oxo-2-piperidin-1-ylprop-1-en-1-olate (PubChem CID 58959062) has the molecular formula C8H12NO2- and a molecular weight of 154.19 g/mol. Its IUPAC name is (E)-3-oxo-2-piperidin-1-ylprop-1-en-1-olate.

Molecular Properties

Compound Name(E)-3-oxo-2-piperidin-1-ylprop-1-en-1-olate
PubChem CID58959062
Molecular FormulaC8H12NO2-
Molecular Weight154.19 g/mol
Exact Mass154.09
IUPAC Name(E)-3-oxo-2-piperidin-1-ylprop-1-en-1-olate
SMILESO=C/C(=C\[O-])N1CCCCC1
InChIInChI=1S/C8H13NO2/c10-6-8(7-11)9-4-2-1-3-5-9/h6-7,10H,1-5H2/p-1/b8-6+
InChIKeyBLGPVPVVBUPJNY-SOFGYWHQSA-M
XLogP-0.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-piperidin-1-ylbut-2-enal
CID 6504395
(E)-alpha-Ethylidenepiperidine-1-acetaldehyde
CID 103701
alpha-Piperidinocrotonaldehyde
CID 11126467
(Z)-3-hydroxy-2-piperidin-1-ylprop-2-enal
CID 133621664
(E)-3-hydroxy-2-piperidin-1-ylprop-2-enal
CID 12887447
2-Piperidin-1-ylprop-2-enal
CID 15270757
3-Hydroxy-2-piperidin-1-ylprop-2-enal
CID 72474899
(Z)-3-(dimethylamino)-2-piperidin-1-ylprop-2-enal
CID 133676484

Frequently Asked Questions

What is the IUPAC name of (E)-3-oxo-2-piperidin-1-ylprop-1-en-1-olate?
The IUPAC name of (E)-3-oxo-2-piperidin-1-ylprop-1-en-1-olate (CID 58959062) is (E)-3-oxo-2-piperidin-1-ylprop-1-en-1-olate.
What is the SMILES notation for (E)-3-oxo-2-piperidin-1-ylprop-1-en-1-olate?
The canonical SMILES for (E)-3-oxo-2-piperidin-1-ylprop-1-en-1-olate is O=C/C(=C\[O-])N1CCCCC1.
What is the InChIKey of (E)-3-oxo-2-piperidin-1-ylprop-1-en-1-olate?
The InChIKey is BLGPVPVVBUPJNY-SOFGYWHQSA-M. The full InChI is InChI=1S/C8H13NO2/c10-6-8(7-11)9-4-2-1-3-5-9/h6-7,10H,1-5H2/p-1/b8-6+.
What are the key properties of (E)-3-oxo-2-piperidin-1-ylprop-1-en-1-olate?
(E)-3-oxo-2-piperidin-1-ylprop-1-en-1-olate has a molecular weight of 154.19 g/mol, XLogP of -0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-oxo-2-piperidin-1-ylprop-1-en-1-olate is sourced from PubChem (CID 58959062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).