1-[(3R)-3-hydroxypiperidin-1-yl]prop-2-en-1-one;molecular hydrogen

C8H15NO2 — CID 170639787

IUPAC1-[(3R)-3-hydroxypiperidin-1-yl]prop-2-en-1-one;molecular hydrogen
SMILESC=CC(=O)N1CCC[C@@H](O)C1.[H][H]
InChIInChI=1S/C8H13NO2.H2/c1-2-8(11)9-5-3-4-7(10)6-9;/h2,7,10H,1,3-6H2;1H/t7-;/m1./s1
InChIKeyJOOUQHOGCHJDFK-OGFXRTJISA-N
MW157.21 g/mol
LogP0.40
Rot. Bonds1

About 1-[(3R)-3-hydroxypiperidin-1-yl]prop-2-en-1-one;molecular hydrogen

1-[(3R)-3-hydroxypiperidin-1-yl]prop-2-en-1-one;molecular hydrogen (PubChem CID 170639787) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 1-[(3R)-3-hydroxypiperidin-1-yl]prop-2-en-1-one;molecular hydrogen.

Molecular Properties

Compound Name1-[(3R)-3-hydroxypiperidin-1-yl]prop-2-en-1-one;molecular hydrogen
PubChem CID170639787
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name1-[(3R)-3-hydroxypiperidin-1-yl]prop-2-en-1-one;molecular hydrogen
SMILESC=CC(=O)N1CCC[C@@H](O)C1.[H][H]
InChIInChI=1S/C8H13NO2.H2/c1-2-8(11)9-5-3-4-7(10)6-9;/h2,7,10H,1,3-6H2;1H/t7-;/m1./s1
InChIKeyJOOUQHOGCHJDFK-OGFXRTJISA-N
XLogP0.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.40
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-[(3R)-3-hydroxypiperidin-1-yl]prop-2-en-1-one;molecular hydrogen?
The IUPAC name of 1-[(3R)-3-hydroxypiperidin-1-yl]prop-2-en-1-one;molecular hydrogen (CID 170639787) is 1-[(3R)-3-hydroxypiperidin-1-yl]prop-2-en-1-one;molecular hydrogen.
What is the SMILES notation for 1-[(3R)-3-hydroxypiperidin-1-yl]prop-2-en-1-one;molecular hydrogen?
The canonical SMILES for 1-[(3R)-3-hydroxypiperidin-1-yl]prop-2-en-1-one;molecular hydrogen is C=CC(=O)N1CCC[C@@H](O)C1.[H][H].
What is the InChIKey of 1-[(3R)-3-hydroxypiperidin-1-yl]prop-2-en-1-one;molecular hydrogen?
The InChIKey is JOOUQHOGCHJDFK-OGFXRTJISA-N. The full InChI is InChI=1S/C8H13NO2.H2/c1-2-8(11)9-5-3-4-7(10)6-9;/h2,7,10H,1,3-6H2;1H/t7-;/m1./s1.
What are the key properties of 1-[(3R)-3-hydroxypiperidin-1-yl]prop-2-en-1-one;molecular hydrogen?
1-[(3R)-3-hydroxypiperidin-1-yl]prop-2-en-1-one;molecular hydrogen has a molecular weight of 157.21 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-hydroxypiperidin-1-yl]prop-2-en-1-one;molecular hydrogen is sourced from PubChem (CID 170639787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).