1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one

C8H13NO2 — CID 93084214

IUPAC1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C8H13NO2/c1-2-8(11)9-5-3-4-7(10)6-9/h2,7,10H,1,3-6H2/t7-/m0/s1
InChIKeyGEXJGXKSILFZQH-ZETCQYMHSA-N
MW155.20 g/mol
LogP0.16
Rot. Bonds1

About 1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one

1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 93084214) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
PubChem CID93084214
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C8H13NO2/c1-2-8(11)9-5-3-4-7(10)6-9/h2,7,10H,1,3-6H2/t7-/m0/s1
InChIKeyGEXJGXKSILFZQH-ZETCQYMHSA-N
XLogP0.16
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 ≤ 50.16
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 1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one (CID 93084214) is 1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H](O)C1.
What is the InChIKey of 1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is GEXJGXKSILFZQH-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13NO2/c1-2-8(11)9-5-3-4-7(10)6-9/h2,7,10H,1,3-6H2/t7-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 155.20 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 93084214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).