1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-hydroxypropan-1-one

C8H13F2NO3 — CID 129270828

IUPAC1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-hydroxypropan-1-one
SMILESO=C(CCO)N1CC[C@H](O)C(F)(F)C1
InChIInChI=1S/C8H13F2NO3/c9-8(10)5-11(3-1-6(8)13)7(14)2-4-12/h6,12-13H,1-5H2/t6-/m0/s1
InChIKeyQYQJQNBAWFTNOZ-LURJTMIESA-N
MW209.19 g/mol
LogP-0.40
Rot. Bonds2

About 1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-hydroxypropan-1-one

1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-hydroxypropan-1-one (PubChem CID 129270828) has the molecular formula C8H13F2NO3 and a molecular weight of 209.19 g/mol. Its IUPAC name is 1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-hydroxypropan-1-one
PubChem CID129270828
Molecular FormulaC8H13F2NO3
Molecular Weight209.19 g/mol
Exact Mass209.09
IUPAC Name1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-hydroxypropan-1-one
SMILESO=C(CCO)N1CC[C@H](O)C(F)(F)C1
InChIInChI=1S/C8H13F2NO3/c9-8(10)5-11(3-1-6(8)13)7(14)2-4-12/h6,12-13H,1-5H2/t6-/m0/s1
InChIKeyQYQJQNBAWFTNOZ-LURJTMIESA-N
XLogP-0.40
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-hydroxypropan-1-one (CID 129270828) is 1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-hydroxypropan-1-one is O=C(CCO)N1CC[C@H](O)C(F)(F)C1.
What is the InChIKey of 1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-hydroxypropan-1-one?
The InChIKey is QYQJQNBAWFTNOZ-LURJTMIESA-N. The full InChI is InChI=1S/C8H13F2NO3/c9-8(10)5-11(3-1-6(8)13)7(14)2-4-12/h6,12-13H,1-5H2/t6-/m0/s1.
What are the key properties of 1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-hydroxypropan-1-one?
1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-hydroxypropan-1-one has a molecular weight of 209.19 g/mol, XLogP of -0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 129270828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).