1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]ethanone

C8H13F2NO3 — CID 51357309

IUPAC1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](O)[C@H](O)[C@@H](C(F)F)C1
InChIInChI=1S/C8H13F2NO3/c1-4(12)11-2-5(8(9)10)7(14)6(13)3-11/h5-8,13-14H,2-3H2,1H3/t5-,6+,7+/m0/s1
InChIKeyWXNCUYORPMNHPI-RRKCRQDMSA-N
MW209.19 g/mol
LogP-0.55
Rot. Bonds1

About 1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]ethanone

1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]ethanone (PubChem CID 51357309) has the molecular formula C8H13F2NO3 and a molecular weight of 209.19 g/mol. Its IUPAC name is 1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]ethanone
PubChem CID51357309
Molecular FormulaC8H13F2NO3
Molecular Weight209.19 g/mol
Exact Mass209.09
IUPAC Name1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](O)[C@H](O)[C@@H](C(F)F)C1
InChIInChI=1S/C8H13F2NO3/c1-4(12)11-2-5(8(9)10)7(14)6(13)3-11/h5-8,13-14H,2-3H2,1H3/t5-,6+,7+/m0/s1
InChIKeyWXNCUYORPMNHPI-RRKCRQDMSA-N
XLogP-0.55
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]ethanone (CID 51357309) is 1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]ethanone is CC(=O)N1C[C@@H](O)[C@H](O)[C@@H](C(F)F)C1.
What is the InChIKey of 1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]ethanone?
The InChIKey is WXNCUYORPMNHPI-RRKCRQDMSA-N. The full InChI is InChI=1S/C8H13F2NO3/c1-4(12)11-2-5(8(9)10)7(14)6(13)3-11/h5-8,13-14H,2-3H2,1H3/t5-,6+,7+/m0/s1.
What are the key properties of 1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]ethanone?
1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]ethanone has a molecular weight of 209.19 g/mol, XLogP of -0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]ethanone is sourced from PubChem (CID 51357309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).