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

C11H19F2NO3 — CID 51356754

IUPAC1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1C[C@@H](O)[C@H](O)[C@@H](C(F)F)C1
InChIInChI=1S/C11H19F2NO3/c1-2-3-4-9(16)14-5-7(11(12)13)10(17)8(15)6-14/h7-8,10-11,15,17H,2-6H2,1H3/t7-,8+,10+/m0/s1
InChIKeyYYULLGANQITQJB-QXFUBDJGSA-N
MW251.27 g/mol
LogP0.62
Rot. Bonds4

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

1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]pentan-1-one (PubChem CID 51356754) has the molecular formula C11H19F2NO3 and a molecular weight of 251.27 g/mol. Its IUPAC name is 1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]pentan-1-one
PubChem CID51356754
Molecular FormulaC11H19F2NO3
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC Name1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1C[C@@H](O)[C@H](O)[C@@H](C(F)F)C1
InChIInChI=1S/C11H19F2NO3/c1-2-3-4-9(16)14-5-7(11(12)13)10(17)8(15)6-14/h7-8,10-11,15,17H,2-6H2,1H3/t7-,8+,10+/m0/s1
InChIKeyYYULLGANQITQJB-QXFUBDJGSA-N
XLogP0.62
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 50.62
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]pentan-1-one?
The IUPAC name of 1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]pentan-1-one (CID 51356754) is 1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]pentan-1-one.
What is the SMILES notation for 1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]pentan-1-one?
The canonical SMILES for 1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]pentan-1-one is CCCCC(=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]pentan-1-one?
The InChIKey is YYULLGANQITQJB-QXFUBDJGSA-N. The full InChI is InChI=1S/C11H19F2NO3/c1-2-3-4-9(16)14-5-7(11(12)13)10(17)8(15)6-14/h7-8,10-11,15,17H,2-6H2,1H3/t7-,8+,10+/m0/s1.
What are the key properties of 1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]pentan-1-one?
1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]pentan-1-one has a molecular weight of 251.27 g/mol, XLogP of 0.62, 4 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]pentan-1-one is sourced from PubChem (CID 51356754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).