(5S)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-5-hydroxypiperidin-2-one

C14H16Cl2FNO2 — CID 162715395

IUPAC(5S)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-5-hydroxypiperidin-2-one
SMILESC[C@@H](c1cc(F)cc(Cl)c1CCl)N1C[C@@H](O)CCC1=O
InChIInChI=1S/C14H16Cl2FNO2/c1-8(18-7-10(19)2-3-14(18)20)11-4-9(17)5-13(16)12(11)6-15/h4-5,8,10,19H,2-3,6-7H2,1H3/t8-,10-/m0/s1
InChIKeyFELBRIQBYULHRI-WPRPVWTQSA-N
MW320.19 g/mol
LogP3.26
Rot. Bonds3

About (5S)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-5-hydroxypiperidin-2-one

(5S)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-5-hydroxypiperidin-2-one (PubChem CID 162715395) has the molecular formula C14H16Cl2FNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is (5S)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-5-hydroxypiperidin-2-one.

Molecular Properties

Compound Name(5S)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-5-hydroxypiperidin-2-one
PubChem CID162715395
Molecular FormulaC14H16Cl2FNO2
Molecular Weight320.19 g/mol
Exact Mass319.05
IUPAC Name(5S)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-5-hydroxypiperidin-2-one
SMILESC[C@@H](c1cc(F)cc(Cl)c1CCl)N1C[C@@H](O)CCC1=O
InChIInChI=1S/C14H16Cl2FNO2/c1-8(18-7-10(19)2-3-14(18)20)11-4-9(17)5-13(16)12(11)6-15/h4-5,8,10,19H,2-3,6-7H2,1H3/t8-,10-/m0/s1
InChIKeyFELBRIQBYULHRI-WPRPVWTQSA-N
XLogP3.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-5-hydroxypiperidin-2-one?
The IUPAC name of (5S)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-5-hydroxypiperidin-2-one (CID 162715395) is (5S)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-5-hydroxypiperidin-2-one.
What is the SMILES notation for (5S)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-5-hydroxypiperidin-2-one?
The canonical SMILES for (5S)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-5-hydroxypiperidin-2-one is C[C@@H](c1cc(F)cc(Cl)c1CCl)N1C[C@@H](O)CCC1=O.
What is the InChIKey of (5S)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-5-hydroxypiperidin-2-one?
The InChIKey is FELBRIQBYULHRI-WPRPVWTQSA-N. The full InChI is InChI=1S/C14H16Cl2FNO2/c1-8(18-7-10(19)2-3-14(18)20)11-4-9(17)5-13(16)12(11)6-15/h4-5,8,10,19H,2-3,6-7H2,1H3/t8-,10-/m0/s1.
What are the key properties of (5S)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-5-hydroxypiperidin-2-one?
(5S)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-5-hydroxypiperidin-2-one has a molecular weight of 320.19 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-5-hydroxypiperidin-2-one is sourced from PubChem (CID 162715395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).