(4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol

C10H19F2NO2 — CID 153064791

IUPAC(4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol
SMILESCCCCN1CC(O)[C@H](O)[C@@H](C(F)F)C1
InChIInChI=1S/C10H19F2NO2/c1-2-3-4-13-5-7(10(11)12)9(15)8(14)6-13/h7-10,14-15H,2-6H2,1H3/t7-,8?,9+/m0/s1
InChIKeyVKDRELSVZAHLFA-UBGVJBJISA-N
MW223.26 g/mol
LogP0.71
Rot. Bonds4

About (4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol

(4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol (PubChem CID 153064791) has the molecular formula C10H19F2NO2 and a molecular weight of 223.26 g/mol. Its IUPAC name is (4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol.

Molecular Properties

Compound Name(4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol
PubChem CID153064791
Molecular FormulaC10H19F2NO2
Molecular Weight223.26 g/mol
Exact Mass223.14
IUPAC Name(4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol
SMILESCCCCN1CC(O)[C@H](O)[C@@H](C(F)F)C1
InChIInChI=1S/C10H19F2NO2/c1-2-3-4-13-5-7(10(11)12)9(15)8(14)6-13/h7-10,14-15H,2-6H2,1H3/t7-,8?,9+/m0/s1
InChIKeyVKDRELSVZAHLFA-UBGVJBJISA-N
XLogP0.71
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-Butyl-5-methyl-piperidine-3,4-diol
CID 44368231
US12528773, Example 1
CID 157039029
(3S,4R,5R)-1-(((1r,4R)-4-(difluoromethyl)cyclohexyl)methyl)piperidine-3,4,5-triol and (3S,4R,5R)-1-(((1s,4S)-4-(difluoromethyl)cyclohexyl)methyl)piperidine-3,4,5-triol
CID 157039128
(3S,4R,5R)-1-(((1s,4S)-4-(1,1-difluoroethyl)cyclohexyl)methyl)piperidine-3,4,5-triol and (3S,4R,5R)-1-(((1r,4R)-4-(1,1-difluoroethyl)cyclohexyl)methyl)piperidine-3,4,5-triol
CID 166834284
(3S,4S)-1-propylpiperidine-3,4-diol
CID 49768184
(3S,4S)-1-butylpiperidine-3,4-diol
CID 49768185
(2S)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-2-ol
CID 103935231
(3R,4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol
CID 51356490
(3R,4R,5S)-5-(difluoromethyl)-1-prop-2-enylpiperidine-3,4-diol
CID 51356753
1-((3S,4R,5R)-3-(Difluoromethyl)-4,5-dihydroxypiperidine-1-yl)pentane-1-one
CID 51356754
(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxy-N,N-dimethylpiperidine-1-sulfonamide
CID 51357035
1-[(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidin-1-yl]ethanone
CID 51357309

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol?
The IUPAC name of (4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol (CID 153064791) is (4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol.
What is the SMILES notation for (4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol?
The canonical SMILES for (4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol is CCCCN1CC(O)[C@H](O)[C@@H](C(F)F)C1.
What is the InChIKey of (4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol?
The InChIKey is VKDRELSVZAHLFA-UBGVJBJISA-N. The full InChI is InChI=1S/C10H19F2NO2/c1-2-3-4-13-5-7(10(11)12)9(15)8(14)6-13/h7-10,14-15H,2-6H2,1H3/t7-,8?,9+/m0/s1.
What are the key properties of (4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol?
(4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol has a molecular weight of 223.26 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol is sourced from PubChem (CID 153064791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).