(3R,5S)-1-[2-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol

C17H24F2N2O3 — CID 166834241

IUPAC(3R,5S)-1-[2-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(CCc2c(F)cc(N3CCCC3)cc2F)C[C@@H]1O
InChIInChI=1S/C17H24F2N2O3/c18-13-7-11(21-4-1-2-5-21)8-14(19)12(13)3-6-20-9-15(22)17(24)16(23)10-20/h7-8,15-17,22-24H,1-6,9-10H2/t15-,16+,17?
InChIKeyWSJAVKUGVZWBHI-SJPCQFCGSA-N
MW342.39 g/mol
LogP0.51
Rot. Bonds4

About (3R,5S)-1-[2-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol

(3R,5S)-1-[2-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol (PubChem CID 166834241) has the molecular formula C17H24F2N2O3 and a molecular weight of 342.39 g/mol. Its IUPAC name is (3R,5S)-1-[2-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(3R,5S)-1-[2-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol
PubChem CID166834241
Molecular FormulaC17H24F2N2O3
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Name(3R,5S)-1-[2-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(CCc2c(F)cc(N3CCCC3)cc2F)C[C@@H]1O
InChIInChI=1S/C17H24F2N2O3/c18-13-7-11(21-4-1-2-5-21)8-14(19)12(13)3-6-20-9-15(22)17(24)16(23)10-20/h7-8,15-17,22-24H,1-6,9-10H2/t15-,16+,17?
InChIKeyWSJAVKUGVZWBHI-SJPCQFCGSA-N
XLogP0.51
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,5S)-1-[2-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol with MolForge

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Related Compounds

Cambridge id 5261269
CID 2838100
(5R)-3-(4-(1-benzyl-1,2,5,6-tetrahydropyridin-4-yl)-3,5-difluorophenyl)-5-hydroxymethyloxazolidin-2-one
CID 11304129
1,2-Propanediol, 3-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)-, monohydriodide
CID 3051821
LJ 1121
CID 3051844
1-[4-(Aminomethyl)-2-fluorophenyl]piperidin-4-ol
CID 28965230
US12528773, Example 12
CID 166834172
US12528773, Example 11
CID 166834247
US12528773, Example 192
CID 166834285
US12528773, Example 193
CID 166834296
(3S,4S)-1-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-3-methylpiperidin-4-ol
CID 124349822
1-Butoxy-3-[4-(4-methylphenyl)-1-piperazinyl]-2-propanol
CID 3276444
3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol
CID 3051822

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[2-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol?
The IUPAC name of (3R,5S)-1-[2-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol (CID 166834241) is (3R,5S)-1-[2-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol.
What is the SMILES notation for (3R,5S)-1-[2-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol?
The canonical SMILES for (3R,5S)-1-[2-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol is OC1[C@H](O)CN(CCc2c(F)cc(N3CCCC3)cc2F)C[C@@H]1O.
What is the InChIKey of (3R,5S)-1-[2-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol?
The InChIKey is WSJAVKUGVZWBHI-SJPCQFCGSA-N. The full InChI is InChI=1S/C17H24F2N2O3/c18-13-7-11(21-4-1-2-5-21)8-14(19)12(13)3-6-20-9-15(22)17(24)16(23)10-20/h7-8,15-17,22-24H,1-6,9-10H2/t15-,16+,17?.
What are the key properties of (3R,5S)-1-[2-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol?
(3R,5S)-1-[2-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol has a molecular weight of 342.39 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[2-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol is sourced from PubChem (CID 166834241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).