(3S,4S,5R)-1-benzyl-5-fluoropiperidine-3,4-diol

C12H16FNO2 — CID 10775563

IUPAC(3S,4S,5R)-1-benzyl-5-fluoropiperidine-3,4-diol
SMILESO[C@@H]1[C@H](F)CN(Cc2ccccc2)C[C@@H]1O
InChIInChI=1S/C12H16FNO2/c13-10-7-14(8-11(15)12(10)16)6-9-4-2-1-3-5-9/h1-5,10-12,15-16H,6-8H2/t10-,11+,12-/m1/s1
InChIKeyXMXBWTHQIHHQCY-GRYCIOLGSA-N
MW225.26 g/mol
LogP0.56
Rot. Bonds2

About (3S,4S,5R)-1-benzyl-5-fluoropiperidine-3,4-diol

(3S,4S,5R)-1-benzyl-5-fluoropiperidine-3,4-diol (PubChem CID 10775563) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is (3S,4S,5R)-1-benzyl-5-fluoropiperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S,5R)-1-benzyl-5-fluoropiperidine-3,4-diol
PubChem CID10775563
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name(3S,4S,5R)-1-benzyl-5-fluoropiperidine-3,4-diol
SMILESO[C@@H]1[C@H](F)CN(Cc2ccccc2)C[C@@H]1O
InChIInChI=1S/C12H16FNO2/c13-10-7-14(8-11(15)12(10)16)6-9-4-2-1-3-5-9/h1-5,10-12,15-16H,6-8H2/t10-,11+,12-/m1/s1
InChIKeyXMXBWTHQIHHQCY-GRYCIOLGSA-N
XLogP0.56
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-1-benzyl-5-fluoropiperidine-3,4-diol?
The IUPAC name of (3S,4S,5R)-1-benzyl-5-fluoropiperidine-3,4-diol (CID 10775563) is (3S,4S,5R)-1-benzyl-5-fluoropiperidine-3,4-diol.
What is the SMILES notation for (3S,4S,5R)-1-benzyl-5-fluoropiperidine-3,4-diol?
The canonical SMILES for (3S,4S,5R)-1-benzyl-5-fluoropiperidine-3,4-diol is O[C@@H]1[C@H](F)CN(Cc2ccccc2)C[C@@H]1O.
What is the InChIKey of (3S,4S,5R)-1-benzyl-5-fluoropiperidine-3,4-diol?
The InChIKey is XMXBWTHQIHHQCY-GRYCIOLGSA-N. The full InChI is InChI=1S/C12H16FNO2/c13-10-7-14(8-11(15)12(10)16)6-9-4-2-1-3-5-9/h1-5,10-12,15-16H,6-8H2/t10-,11+,12-/m1/s1.
What are the key properties of (3S,4S,5R)-1-benzyl-5-fluoropiperidine-3,4-diol?
(3S,4S,5R)-1-benzyl-5-fluoropiperidine-3,4-diol has a molecular weight of 225.26 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-1-benzyl-5-fluoropiperidine-3,4-diol is sourced from PubChem (CID 10775563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).