(3R,4R,5S)-5-(fluoromethyl)piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoropropyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoropropyl]piperidine-3,4-diol;hydrochloride

C22H45ClF3N3O6 — CID 159482477

IUPAC(3R,4R,5S)-5-(fluoromethyl)piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoropropyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoropropyl]piperidine-3,4-diol;hydrochloride
SMILESCC[C@@H](F)[C@H]1CNC[C@@H](O)[C@@H]1O.CC[C@H](F)[C@H]1CNC[C@@H](O)[C@@H]1O.Cl.O[C@@H]1[C@@H](CF)CNC[C@H]1O
InChIInChI=1S/2C8H16FNO2.C6H12FNO2.ClH/c2*1-2-6(9)5-3-10-4-7(11)8(5)12;7-1-4-2-8-3-5(9)6(4)10;/h2*5-8,10-12H,2-4H2,1H3;4-6,8-10H,1-3H2;1H/t5-,6+,7-,8-;5-,6-,7-,8-;4-,5+,6+;/m110./s1
InChIKeyYRJZDCKEVPXMKN-MFSJAOGBSA-N
MW540.06 g/mol
LogP-1.33
Rot. Bonds5

About (3R,4R,5S)-5-(fluoromethyl)piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoropropyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoropropyl]piperidine-3,4-diol;hydrochloride

(3R,4R,5S)-5-(fluoromethyl)piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoropropyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoropropyl]piperidine-3,4-diol;hydrochloride (PubChem CID 159482477) has the molecular formula C22H45ClF3N3O6 and a molecular weight of 540.06 g/mol. Its IUPAC name is (3R,4R,5S)-5-(fluoromethyl)piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoropropyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoropropyl]piperidine-3,4-diol;hydrochloride.

Molecular Properties

Compound Name(3R,4R,5S)-5-(fluoromethyl)piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoropropyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoropropyl]piperidine-3,4-diol;hydrochloride
PubChem CID159482477
Molecular FormulaC22H45ClF3N3O6
Molecular Weight540.06 g/mol
Exact Mass539.29
IUPAC Name(3R,4R,5S)-5-(fluoromethyl)piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoropropyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoropropyl]piperidine-3,4-diol;hydrochloride
SMILESCC[C@@H](F)[C@H]1CNC[C@@H](O)[C@@H]1O.CC[C@H](F)[C@H]1CNC[C@@H](O)[C@@H]1O.Cl.O[C@@H]1[C@@H](CF)CNC[C@H]1O
InChIInChI=1S/2C8H16FNO2.C6H12FNO2.ClH/c2*1-2-6(9)5-3-10-4-7(11)8(5)12;7-1-4-2-8-3-5(9)6(4)10;/h2*5-8,10-12H,2-4H2,1H3;4-6,8-10H,1-3H2;1H/t5-,6+,7-,8-;5-,6-,7-,8-;4-,5+,6+;/m110./s1
InChIKeyYRJZDCKEVPXMKN-MFSJAOGBSA-N
XLogP-1.33
TPSA157.47 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.06
LogP ≤ 5-1.33
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze (3R,4R,5S)-5-(fluoromethyl)piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoropropyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoropropyl]piperidine-3,4-diol;hydrochloride with MolForge

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Related Compounds

(3R,4R,5R)-5-[(1R)-1-fluoroethyl]piperidine-3,4-diol
CID 141296803
(3S,4R)-3,4-bis(fluoromethyl)pyrrolidine;hydrochloride
CID 121210458
(3R,4R)-5-(hydroxymethyl)piperidine-3,4-diol;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol
CID 159190224
(3S,4S)-4-ethylpyrrolidin-3-ol;hydrochloride
CID 90897311
(3S,4R,5S)-5-(hydroxymethyl)piperidine-3,4-diol
CID 10510991
piperidine-3,4,5-triol;hydrochloride
CID 73223230
(3S,4S)-3,4-bis(fluoromethyl)pyrrolidine
CID 121210488
(3R,4S,5R,6R)-6-(hydroxymethyl)azepane-3,4,5-triol;hydrochloride
CID 56949706
[4-(difluoromethyl)pyrrolidin-3-yl]methanol;hydrochloride
CID 155895039
(3R,5R)-piperidine-3,4,5-triol
CID 10464382
(2R)-2-amino-1-[(3R,4R,5R)-3-[[(3R,4R,5S)-5-[(1R)-1-fluoropropyl]-4-hydroxypiperidin-3-yl]peroxymethyl]-4,5-dihydroxypiperidin-1-yl]-4-methylpentan-1-one
CID 139513628
(6R,7R,8S)-8-(1-fluoropropyl)-4-azaspiro[2.5]octane-6,7-diol
CID 118199650

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-5-(fluoromethyl)piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoropropyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoropropyl]piperidine-3,4-diol;hydrochloride?
The IUPAC name of (3R,4R,5S)-5-(fluoromethyl)piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoropropyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoropropyl]piperidine-3,4-diol;hydrochloride (CID 159482477) is (3R,4R,5S)-5-(fluoromethyl)piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoropropyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoropropyl]piperidine-3,4-diol;hydrochloride.
What is the SMILES notation for (3R,4R,5S)-5-(fluoromethyl)piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoropropyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoropropyl]piperidine-3,4-diol;hydrochloride?
The canonical SMILES for (3R,4R,5S)-5-(fluoromethyl)piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoropropyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoropropyl]piperidine-3,4-diol;hydrochloride is CC[C@@H](F)[C@H]1CNC[C@@H](O)[C@@H]1O.CC[C@H](F)[C@H]1CNC[C@@H](O)[C@@H]1O.Cl.O[C@@H]1[C@@H](CF)CNC[C@H]1O.
What is the InChIKey of (3R,4R,5S)-5-(fluoromethyl)piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoropropyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoropropyl]piperidine-3,4-diol;hydrochloride?
The InChIKey is YRJZDCKEVPXMKN-MFSJAOGBSA-N. The full InChI is InChI=1S/2C8H16FNO2.C6H12FNO2.ClH/c2*1-2-6(9)5-3-10-4-7(11)8(5)12;7-1-4-2-8-3-5(9)6(4)10;/h2*5-8,10-12H,2-4H2,1H3;4-6,8-10H,1-3H2;1H/t5-,6+,7-,8-;5-,6-,7-,8-;4-,5+,6+;/m110./s1.
What are the key properties of (3R,4R,5S)-5-(fluoromethyl)piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoropropyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoropropyl]piperidine-3,4-diol;hydrochloride?
(3R,4R,5S)-5-(fluoromethyl)piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoropropyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoropropyl]piperidine-3,4-diol;hydrochloride has a molecular weight of 540.06 g/mol, XLogP of -1.33, 5 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-(fluoromethyl)piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoropropyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoropropyl]piperidine-3,4-diol;hydrochloride is sourced from PubChem (CID 159482477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).