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

C14H19ClFNO3 — CID 155286459

IUPAC(2R,3R,4R,5S)-1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-methylpiperidine-3,4,5-triol
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1ccc(Cl)cc1F
InChIInChI=1S/C14H19ClFNO3/c1-8-13(19)14(20)12(18)7-17(8)5-4-9-2-3-10(15)6-11(9)16/h2-3,6,8,12-14,18-20H,4-5,7H2,1H3/t8-,12+,13-,14-/m1/s1
InChIKeyXJWOMACRVFSNLA-DSMZTOPNSA-N
MW303.76 g/mol
LogP0.81
Rot. Bonds3

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

(2R,3R,4R,5S)-1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-methylpiperidine-3,4,5-triol (PubChem CID 155286459) has the molecular formula C14H19ClFNO3 and a molecular weight of 303.76 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-methylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-methylpiperidine-3,4,5-triol
PubChem CID155286459
Molecular FormulaC14H19ClFNO3
Molecular Weight303.76 g/mol
Exact Mass303.10
IUPAC Name(2R,3R,4R,5S)-1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-methylpiperidine-3,4,5-triol
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1ccc(Cl)cc1F
InChIInChI=1S/C14H19ClFNO3/c1-8-13(19)14(20)12(18)7-17(8)5-4-9-2-3-10(15)6-11(9)16/h2-3,6,8,12-14,18-20H,4-5,7H2,1H3/t8-,12+,13-,14-/m1/s1
InChIKeyXJWOMACRVFSNLA-DSMZTOPNSA-N
XLogP0.81
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-methylpiperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-methylpiperidine-3,4,5-triol (CID 155286459) is (2R,3R,4R,5S)-1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-methylpiperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-methylpiperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-methylpiperidine-3,4,5-triol is C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1ccc(Cl)cc1F.
What is the InChIKey of (2R,3R,4R,5S)-1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-methylpiperidine-3,4,5-triol?
The InChIKey is XJWOMACRVFSNLA-DSMZTOPNSA-N. The full InChI is InChI=1S/C14H19ClFNO3/c1-8-13(19)14(20)12(18)7-17(8)5-4-9-2-3-10(15)6-11(9)16/h2-3,6,8,12-14,18-20H,4-5,7H2,1H3/t8-,12+,13-,14-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-methylpiperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-methylpiperidine-3,4,5-triol has a molecular weight of 303.76 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-methylpiperidine-3,4,5-triol is sourced from PubChem (CID 155286459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).