(3S,5R)-1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol

C13H17ClFNO3 — CID 157039310

IUPAC(3S,5R)-1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(CCc2ccc(Cl)cc2F)C[C@@H]1O
InChIInChI=1S/C13H17ClFNO3/c14-9-2-1-8(10(15)5-9)3-4-16-6-11(17)13(19)12(18)7-16/h1-2,5,11-13,17-19H,3-4,6-7H2/t11-,12+,13?
InChIKeyHHVYSMQUDPKIDR-FUNVUKJBSA-N
MW289.73 g/mol
LogP0.42
Rot. Bonds3

About (3S,5R)-1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol

(3S,5R)-1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol (PubChem CID 157039310) has the molecular formula C13H17ClFNO3 and a molecular weight of 289.73 g/mol. Its IUPAC name is (3S,5R)-1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(3S,5R)-1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol
PubChem CID157039310
Molecular FormulaC13H17ClFNO3
Molecular Weight289.73 g/mol
Exact Mass289.09
IUPAC Name(3S,5R)-1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(CCc2ccc(Cl)cc2F)C[C@@H]1O
InChIInChI=1S/C13H17ClFNO3/c14-9-2-1-8(10(15)5-9)3-4-16-6-11(17)13(19)12(18)7-16/h1-2,5,11-13,17-19H,3-4,6-7H2/t11-,12+,13?
InChIKeyHHVYSMQUDPKIDR-FUNVUKJBSA-N
XLogP0.42
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,5R)-1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol 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 (3S,5R)-1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol?
The IUPAC name of (3S,5R)-1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol (CID 157039310) is (3S,5R)-1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol.
What is the SMILES notation for (3S,5R)-1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol?
The canonical SMILES for (3S,5R)-1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol is OC1[C@H](O)CN(CCc2ccc(Cl)cc2F)C[C@@H]1O.
What is the InChIKey of (3S,5R)-1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol?
The InChIKey is HHVYSMQUDPKIDR-FUNVUKJBSA-N. The full InChI is InChI=1S/C13H17ClFNO3/c14-9-2-1-8(10(15)5-9)3-4-16-6-11(17)13(19)12(18)7-16/h1-2,5,11-13,17-19H,3-4,6-7H2/t11-,12+,13?.
What are the key properties of (3S,5R)-1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol?
(3S,5R)-1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol has a molecular weight of 289.73 g/mol, XLogP of 0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol is sourced from PubChem (CID 157039310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).