3-[(3S,4R)-4-ethyl-4-hydroxypiperidin-3-yl]prop-1-en-1-one

C10H17NO2 — CID 88504629

IUPAC3-[(3S,4R)-4-ethyl-4-hydroxypiperidin-3-yl]prop-1-en-1-one
SMILESCC[C@@]1(O)CCNC[C@@H]1CC=C=O
InChIInChI=1S/C10H17NO2/c1-2-10(13)5-6-11-8-9(10)4-3-7-12/h3,9,11,13H,2,4-6,8H2,1H3/t9-,10+/m0/s1
InChIKeyGECKOYBFGRQTIC-VHSXEESVSA-N
MW183.25 g/mol
LogP0.51
Rot. Bonds3

About 3-[(3S,4R)-4-ethyl-4-hydroxypiperidin-3-yl]prop-1-en-1-one

3-[(3S,4R)-4-ethyl-4-hydroxypiperidin-3-yl]prop-1-en-1-one (PubChem CID 88504629) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-[(3S,4R)-4-ethyl-4-hydroxypiperidin-3-yl]prop-1-en-1-one.

Molecular Properties

Compound Name3-[(3S,4R)-4-ethyl-4-hydroxypiperidin-3-yl]prop-1-en-1-one
PubChem CID88504629
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name3-[(3S,4R)-4-ethyl-4-hydroxypiperidin-3-yl]prop-1-en-1-one
SMILESCC[C@@]1(O)CCNC[C@@H]1CC=C=O
InChIInChI=1S/C10H17NO2/c1-2-10(13)5-6-11-8-9(10)4-3-7-12/h3,9,11,13H,2,4-6,8H2,1H3/t9-,10+/m0/s1
InChIKeyGECKOYBFGRQTIC-VHSXEESVSA-N
XLogP0.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-4-ethyl-4-hydroxypiperidin-3-yl]prop-1-en-1-one?
The IUPAC name of 3-[(3S,4R)-4-ethyl-4-hydroxypiperidin-3-yl]prop-1-en-1-one (CID 88504629) is 3-[(3S,4R)-4-ethyl-4-hydroxypiperidin-3-yl]prop-1-en-1-one.
What is the SMILES notation for 3-[(3S,4R)-4-ethyl-4-hydroxypiperidin-3-yl]prop-1-en-1-one?
The canonical SMILES for 3-[(3S,4R)-4-ethyl-4-hydroxypiperidin-3-yl]prop-1-en-1-one is CC[C@@]1(O)CCNC[C@@H]1CC=C=O.
What is the InChIKey of 3-[(3S,4R)-4-ethyl-4-hydroxypiperidin-3-yl]prop-1-en-1-one?
The InChIKey is GECKOYBFGRQTIC-VHSXEESVSA-N. The full InChI is InChI=1S/C10H17NO2/c1-2-10(13)5-6-11-8-9(10)4-3-7-12/h3,9,11,13H,2,4-6,8H2,1H3/t9-,10+/m0/s1.
What are the key properties of 3-[(3S,4R)-4-ethyl-4-hydroxypiperidin-3-yl]prop-1-en-1-one?
3-[(3S,4R)-4-ethyl-4-hydroxypiperidin-3-yl]prop-1-en-1-one has a molecular weight of 183.25 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-4-ethyl-4-hydroxypiperidin-3-yl]prop-1-en-1-one is sourced from PubChem (CID 88504629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).