(4R,5R)-3,3-difluoro-5-(hydroxymethyl)piperidin-4-ol;(3R,4R,5S)-5-ethylpiperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5R)-5-(1-hydroxyethyl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol

C42H86F4N6O13 — CID 159657594

IUPAC(4R,5R)-3,3-difluoro-5-(hydroxymethyl)piperidin-4-ol;(3R,4R,5S)-5-ethylpiperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5R)-5-(1-hydroxyethyl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol
SMILESCC(C)[C@H]1CNC[C@@H](O)[C@@H]1O.CC(O)[C@H]1CNC[C@@H](O)[C@@H]1O.CC[C@H]1CNC[C@@H](O)[C@@H]1O.C[C@@H](F)[C@H]1CNC[C@@H](O)[C@@H]1O.C[C@H](F)[C@H]1CNC[C@@H](O)[C@@H]1O.OC[C@H]1CNCC(F)(F)[C@@H]1O
InChIInChI=1S/C8H17NO2.2C7H14FNO2.C7H15NO3.C7H15NO2.C6H11F2NO2/c1-5(2)6-3-9-4-7(10)8(6)11;2*1-4(8)5-2-9-3-6(10)7(5)11;1-4(9)5-2-8-3-6(10)7(5)11;1-2-5-3-8-4-6(9)7(5)10;7-6(8)3-9-1-4(2-10)5(6)11/h5-11H,3-4H2,1-2H3;2*4-7,9-11H,2-3H2,1H3;4-11H,2-3H2,1H3;5-10H,2-4H2,1H3;4-5,9-11H,1-3H2/t6-,7-,8-;4-,5+,6+,7+;4-,5-,6-,7-;4?,5-,6-,7-;5-,6+,7+;4-,5-/m101101/s1
InChIKeyMSJIJSBSQNYYHM-GQKQSJLLSA-N
MW959.17 g/mol
LogP-5.00
Rot. Bonds6

About (4R,5R)-3,3-difluoro-5-(hydroxymethyl)piperidin-4-ol;(3R,4R,5S)-5-ethylpiperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5R)-5-(1-hydroxyethyl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol

(4R,5R)-3,3-difluoro-5-(hydroxymethyl)piperidin-4-ol;(3R,4R,5S)-5-ethylpiperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5R)-5-(1-hydroxyethyl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol (PubChem CID 159657594) has the molecular formula C42H86F4N6O13 and a molecular weight of 959.17 g/mol. Its IUPAC name is (4R,5R)-3,3-difluoro-5-(hydroxymethyl)piperidin-4-ol;(3R,4R,5S)-5-ethylpiperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5R)-5-(1-hydroxyethyl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol.

Molecular Properties

Compound Name(4R,5R)-3,3-difluoro-5-(hydroxymethyl)piperidin-4-ol;(3R,4R,5S)-5-ethylpiperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5R)-5-(1-hydroxyethyl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol
PubChem CID159657594
Molecular FormulaC42H86F4N6O13
Molecular Weight959.17 g/mol
Exact Mass958.62
IUPAC Name(4R,5R)-3,3-difluoro-5-(hydroxymethyl)piperidin-4-ol;(3R,4R,5S)-5-ethylpiperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5R)-5-(1-hydroxyethyl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol
SMILESCC(C)[C@H]1CNC[C@@H](O)[C@@H]1O.CC(O)[C@H]1CNC[C@@H](O)[C@@H]1O.CC[C@H]1CNC[C@@H](O)[C@@H]1O.C[C@@H](F)[C@H]1CNC[C@@H](O)[C@@H]1O.C[C@H](F)[C@H]1CNC[C@@H](O)[C@@H]1O.OC[C@H]1CNCC(F)(F)[C@@H]1O
InChIInChI=1S/C8H17NO2.2C7H14FNO2.C7H15NO3.C7H15NO2.C6H11F2NO2/c1-5(2)6-3-9-4-7(10)8(6)11;2*1-4(8)5-2-9-3-6(10)7(5)11;1-4(9)5-2-8-3-6(10)7(5)11;1-2-5-3-8-4-6(9)7(5)10;7-6(8)3-9-1-4(2-10)5(6)11/h5-11H,3-4H2,1-2H3;2*4-7,9-11H,2-3H2,1H3;4-11H,2-3H2,1H3;5-10H,2-4H2,1H3;4-5,9-11H,1-3H2/t6-,7-,8-;4-,5+,6+,7+;4-,5-,6-,7-;4?,5-,6-,7-;5-,6+,7+;4-,5-/m101101/s1
InChIKeyMSJIJSBSQNYYHM-GQKQSJLLSA-N
XLogP-5.00
TPSA335.17 Ų
H-Bond Donors19
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.17
LogP ≤ 5-5.00
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1019

Analyze (4R,5R)-3,3-difluoro-5-(hydroxymethyl)piperidin-4-ol;(3R,4R,5S)-5-ethylpiperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5R)-5-(1-hydroxyethyl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3,3-difluoro-5-(hydroxymethyl)piperidin-4-ol;(3R,4R,5S)-5-ethylpiperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5R)-5-(1-hydroxyethyl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol?
The IUPAC name of (4R,5R)-3,3-difluoro-5-(hydroxymethyl)piperidin-4-ol;(3R,4R,5S)-5-ethylpiperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5R)-5-(1-hydroxyethyl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol (CID 159657594) is (4R,5R)-3,3-difluoro-5-(hydroxymethyl)piperidin-4-ol;(3R,4R,5S)-5-ethylpiperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5R)-5-(1-hydroxyethyl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol.
What is the SMILES notation for (4R,5R)-3,3-difluoro-5-(hydroxymethyl)piperidin-4-ol;(3R,4R,5S)-5-ethylpiperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5R)-5-(1-hydroxyethyl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol?
The canonical SMILES for (4R,5R)-3,3-difluoro-5-(hydroxymethyl)piperidin-4-ol;(3R,4R,5S)-5-ethylpiperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5R)-5-(1-hydroxyethyl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol is CC(C)[C@H]1CNC[C@@H](O)[C@@H]1O.CC(O)[C@H]1CNC[C@@H](O)[C@@H]1O.CC[C@H]1CNC[C@@H](O)[C@@H]1O.C[C@@H](F)[C@H]1CNC[C@@H](O)[C@@H]1O.C[C@H](F)[C@H]1CNC[C@@H](O)[C@@H]1O.OC[C@H]1CNCC(F)(F)[C@@H]1O.
What is the InChIKey of (4R,5R)-3,3-difluoro-5-(hydroxymethyl)piperidin-4-ol;(3R,4R,5S)-5-ethylpiperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5R)-5-(1-hydroxyethyl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol?
The InChIKey is MSJIJSBSQNYYHM-GQKQSJLLSA-N. The full InChI is InChI=1S/C8H17NO2.2C7H14FNO2.C7H15NO3.C7H15NO2.C6H11F2NO2/c1-5(2)6-3-9-4-7(10)8(6)11;2*1-4(8)5-2-9-3-6(10)7(5)11;1-4(9)5-2-8-3-6(10)7(5)11;1-2-5-3-8-4-6(9)7(5)10;7-6(8)3-9-1-4(2-10)5(6)11/h5-11H,3-4H2,1-2H3;2*4-7,9-11H,2-3H2,1H3;4-11H,2-3H2,1H3;5-10H,2-4H2,1H3;4-5,9-11H,1-3H2/t6-,7-,8-;4-,5+,6+,7+;4-,5-,6-,7-;4?,5-,6-,7-;5-,6+,7+;4-,5-/m101101/s1.
What are the key properties of (4R,5R)-3,3-difluoro-5-(hydroxymethyl)piperidin-4-ol;(3R,4R,5S)-5-ethylpiperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5R)-5-(1-hydroxyethyl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol?
(4R,5R)-3,3-difluoro-5-(hydroxymethyl)piperidin-4-ol;(3R,4R,5S)-5-ethylpiperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5R)-5-(1-hydroxyethyl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol has a molecular weight of 959.17 g/mol, XLogP of -5.00, 6 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3,3-difluoro-5-(hydroxymethyl)piperidin-4-ol;(3R,4R,5S)-5-ethylpiperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(3R,4R,5R)-5-(1-hydroxyethyl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol is sourced from PubChem (CID 159657594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).