(3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-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-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(4R,5R)-5-(hydroxymethyl)-3-methylpiperidine-3,4-diol;(3R,4R,5S)-5-(2-hydroxypropan-2-yl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol

C50H102F5N7O16 — CID 159493153

IUPAC(3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-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-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(4R,5R)-5-(hydroxymethyl)-3-methylpiperidine-3,4-diol;(3R,4R,5S)-5-(2-hydroxypropan-2-yl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol
SMILESCC(C)(O)[C@H]1CNCC(O)[C@@H]1O.CC(C)[C@H]1CNC[C@@H](O)[C@@H]1O.CC(F)(F)[C@H]1CNC[C@@H](O)[C@@H]1O.CC1(O)CNCC(CO)[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.OC[C@H]1CNCC(F)(F)[C@@H]1O
InChIInChI=1S/C8H17NO3.C8H17NO2.C7H13F2NO2.C7H14FNO2.C7H15NO3.C7H15NO2.C6H11F2NO2/c1-8(2,12)5-3-9-4-6(10)7(5)11;1-5(2)6-3-9-4-7(10)8(6)11;1-7(8,9)4-2-10-3-5(11)6(4)12;1-4(8)5-2-9-3-6(10)7(5)11;1-7(11)4-8-2-5(3-9)6(7)10;1-2-5-3-8-4-6(9)7(5)10;7-6(8)3-9-1-4(2-10)5(6)11/h5-7,9-12H,3-4H2,1-2H3;5-11H,3-4H2,1-2H3;4-6,10-12H,2-3H2,1H3;4-7,9-11H,2-3H2,1H3;5-6,8-11H,2-4H2,1H3;5-10H,2-4H2,1H3;4-5,9-11H,1-3H2/t5-,6?,7+;6-,7-,8-;4-,5+,6+;4-,5+,6+,7+;5?,6-,7?;5-,6+,7+;4-,5-/m0100101/s1
InChIKeyLYLIAWXKKHNVIP-AJMYCBMSSA-N
MW1152.39 g/mol
LogP-6.01
Rot. Bonds7

About (3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-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-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(4R,5R)-5-(hydroxymethyl)-3-methylpiperidine-3,4-diol;(3R,4R,5S)-5-(2-hydroxypropan-2-yl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol

(3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-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-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(4R,5R)-5-(hydroxymethyl)-3-methylpiperidine-3,4-diol;(3R,4R,5S)-5-(2-hydroxypropan-2-yl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol (PubChem CID 159493153) has the molecular formula C50H102F5N7O16 and a molecular weight of 1152.39 g/mol. Its IUPAC name is (3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-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-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(4R,5R)-5-(hydroxymethyl)-3-methylpiperidine-3,4-diol;(3R,4R,5S)-5-(2-hydroxypropan-2-yl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-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-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(4R,5R)-5-(hydroxymethyl)-3-methylpiperidine-3,4-diol;(3R,4R,5S)-5-(2-hydroxypropan-2-yl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol
PubChem CID159493153
Molecular FormulaC50H102F5N7O16
Molecular Weight1152.39 g/mol
Exact Mass1151.73
IUPAC Name(3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-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-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(4R,5R)-5-(hydroxymethyl)-3-methylpiperidine-3,4-diol;(3R,4R,5S)-5-(2-hydroxypropan-2-yl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol
SMILESCC(C)(O)[C@H]1CNCC(O)[C@@H]1O.CC(C)[C@H]1CNC[C@@H](O)[C@@H]1O.CC(F)(F)[C@H]1CNC[C@@H](O)[C@@H]1O.CC1(O)CNCC(CO)[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.OC[C@H]1CNCC(F)(F)[C@@H]1O
InChIInChI=1S/C8H17NO3.C8H17NO2.C7H13F2NO2.C7H14FNO2.C7H15NO3.C7H15NO2.C6H11F2NO2/c1-8(2,12)5-3-9-4-6(10)7(5)11;1-5(2)6-3-9-4-7(10)8(6)11;1-7(8,9)4-2-10-3-5(11)6(4)12;1-4(8)5-2-9-3-6(10)7(5)11;1-7(11)4-8-2-5(3-9)6(7)10;1-2-5-3-8-4-6(9)7(5)10;7-6(8)3-9-1-4(2-10)5(6)11/h5-7,9-12H,3-4H2,1-2H3;5-11H,3-4H2,1-2H3;4-6,10-12H,2-3H2,1H3;4-7,9-11H,2-3H2,1H3;5-6,8-11H,2-4H2,1H3;5-10H,2-4H2,1H3;4-5,9-11H,1-3H2/t5-,6?,7+;6-,7-,8-;4-,5+,6+;4-,5+,6+,7+;5?,6-,7?;5-,6+,7+;4-,5-/m0100101/s1
InChIKeyLYLIAWXKKHNVIP-AJMYCBMSSA-N
XLogP-6.01
TPSA407.89 Ų
H-Bond Donors23
H-Bond Acceptors23
Rotatable Bonds7
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001152.39
LogP ≤ 5-6.01
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1023

Analyze (3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-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-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(4R,5R)-5-(hydroxymethyl)-3-methylpiperidine-3,4-diol;(3R,4R,5S)-5-(2-hydroxypropan-2-yl)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 (3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-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-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(4R,5R)-5-(hydroxymethyl)-3-methylpiperidine-3,4-diol;(3R,4R,5S)-5-(2-hydroxypropan-2-yl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol?
The IUPAC name of (3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-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-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(4R,5R)-5-(hydroxymethyl)-3-methylpiperidine-3,4-diol;(3R,4R,5S)-5-(2-hydroxypropan-2-yl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol (CID 159493153) is (3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-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-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(4R,5R)-5-(hydroxymethyl)-3-methylpiperidine-3,4-diol;(3R,4R,5S)-5-(2-hydroxypropan-2-yl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol.
What is the SMILES notation for (3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-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-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(4R,5R)-5-(hydroxymethyl)-3-methylpiperidine-3,4-diol;(3R,4R,5S)-5-(2-hydroxypropan-2-yl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol?
The canonical SMILES for (3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-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-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(4R,5R)-5-(hydroxymethyl)-3-methylpiperidine-3,4-diol;(3R,4R,5S)-5-(2-hydroxypropan-2-yl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol is CC(C)(O)[C@H]1CNCC(O)[C@@H]1O.CC(C)[C@H]1CNC[C@@H](O)[C@@H]1O.CC(F)(F)[C@H]1CNC[C@@H](O)[C@@H]1O.CC1(O)CNCC(CO)[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.OC[C@H]1CNCC(F)(F)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-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-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(4R,5R)-5-(hydroxymethyl)-3-methylpiperidine-3,4-diol;(3R,4R,5S)-5-(2-hydroxypropan-2-yl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol?
The InChIKey is LYLIAWXKKHNVIP-AJMYCBMSSA-N. The full InChI is InChI=1S/C8H17NO3.C8H17NO2.C7H13F2NO2.C7H14FNO2.C7H15NO3.C7H15NO2.C6H11F2NO2/c1-8(2,12)5-3-9-4-6(10)7(5)11;1-5(2)6-3-9-4-7(10)8(6)11;1-7(8,9)4-2-10-3-5(11)6(4)12;1-4(8)5-2-9-3-6(10)7(5)11;1-7(11)4-8-2-5(3-9)6(7)10;1-2-5-3-8-4-6(9)7(5)10;7-6(8)3-9-1-4(2-10)5(6)11/h5-7,9-12H,3-4H2,1-2H3;5-11H,3-4H2,1-2H3;4-6,10-12H,2-3H2,1H3;4-7,9-11H,2-3H2,1H3;5-6,8-11H,2-4H2,1H3;5-10H,2-4H2,1H3;4-5,9-11H,1-3H2/t5-,6?,7+;6-,7-,8-;4-,5+,6+;4-,5+,6+,7+;5?,6-,7?;5-,6+,7+;4-,5-/m0100101/s1.
What are the key properties of (3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-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-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(4R,5R)-5-(hydroxymethyl)-3-methylpiperidine-3,4-diol;(3R,4R,5S)-5-(2-hydroxypropan-2-yl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol?
(3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-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-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(4R,5R)-5-(hydroxymethyl)-3-methylpiperidine-3,4-diol;(3R,4R,5S)-5-(2-hydroxypropan-2-yl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol has a molecular weight of 1152.39 g/mol, XLogP of -6.01, 7 rotatable bonds, 23 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-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-[(1S)-1-fluoroethyl]piperidine-3,4-diol;(4R,5R)-5-(hydroxymethyl)-3-methylpiperidine-3,4-diol;(3R,4R,5S)-5-(2-hydroxypropan-2-yl)piperidine-3,4-diol;(3R,4R,5S)-5-propan-2-ylpiperidine-3,4-diol is sourced from PubChem (CID 159493153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).