1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one

C16H20FNO2 — CID 50950840

IUPAC1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CC[C@@H](c2ccc(F)cc2)[C@H](O)C1
InChIInChI=1S/C16H20FNO2/c1-11(2)9-16(20)18-8-7-14(15(19)10-18)12-3-5-13(17)6-4-12/h3-6,9,14-15,19H,7-8,10H2,1-2H3/t14-,15+/m0/s1
InChIKeyUDWKNCBHMPKMST-LSDHHAIUSA-N
MW277.34 g/mol
LogP2.47
Rot. Bonds2

About 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one

1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one (PubChem CID 50950840) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one
PubChem CID50950840
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CC[C@@H](c2ccc(F)cc2)[C@H](O)C1
InChIInChI=1S/C16H20FNO2/c1-11(2)9-16(20)18-8-7-14(15(19)10-18)12-3-5-13(17)6-4-12/h3-6,9,14-15,19H,7-8,10H2,1-2H3/t14-,15+/m0/s1
InChIKeyUDWKNCBHMPKMST-LSDHHAIUSA-N
XLogP2.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one (CID 50950840) is 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one is CC(C)=CC(=O)N1CC[C@@H](c2ccc(F)cc2)[C@H](O)C1.
What is the InChIKey of 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one?
The InChIKey is UDWKNCBHMPKMST-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-11(2)9-16(20)18-8-7-14(15(19)10-18)12-3-5-13(17)6-4-12/h3-6,9,14-15,19H,7-8,10H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one?
1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one has a molecular weight of 277.34 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 50950840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).