(3S,5R)-1-[(4-butoxy-2,6-difluorophenyl)methyl]piperidine-3,4,5-triol

C16H23F2NO4 — CID 166834298

IUPAC(3S,5R)-1-[(4-butoxy-2,6-difluorophenyl)methyl]piperidine-3,4,5-triol
SMILESCCCCOc1cc(F)c(CN2C[C@@H](O)C(O)[C@@H](O)C2)c(F)c1
InChIInChI=1S/C16H23F2NO4/c1-2-3-4-23-10-5-12(17)11(13(18)6-10)7-19-8-14(20)16(22)15(21)9-19/h5-6,14-16,20-22H,2-4,7-9H2,1H3/t14-,15+,16?
InChIKeyCUNWGBDXVALNMI-XYPWUTKMSA-N
MW331.36 g/mol
LogP1.04
Rot. Bonds6

About (3S,5R)-1-[(4-butoxy-2,6-difluorophenyl)methyl]piperidine-3,4,5-triol

(3S,5R)-1-[(4-butoxy-2,6-difluorophenyl)methyl]piperidine-3,4,5-triol (PubChem CID 166834298) has the molecular formula C16H23F2NO4 and a molecular weight of 331.36 g/mol. Its IUPAC name is (3S,5R)-1-[(4-butoxy-2,6-difluorophenyl)methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(3S,5R)-1-[(4-butoxy-2,6-difluorophenyl)methyl]piperidine-3,4,5-triol
PubChem CID166834298
Molecular FormulaC16H23F2NO4
Molecular Weight331.36 g/mol
Exact Mass331.16
IUPAC Name(3S,5R)-1-[(4-butoxy-2,6-difluorophenyl)methyl]piperidine-3,4,5-triol
SMILESCCCCOc1cc(F)c(CN2C[C@@H](O)C(O)[C@@H](O)C2)c(F)c1
InChIInChI=1S/C16H23F2NO4/c1-2-3-4-23-10-5-12(17)11(13(18)6-10)7-19-8-14(20)16(22)15(21)9-19/h5-6,14-16,20-22H,2-4,7-9H2,1H3/t14-,15+,16?
InChIKeyCUNWGBDXVALNMI-XYPWUTKMSA-N
XLogP1.04
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R,5S)-1-[(4-pentoxyphenyl)methyl]piperidine-3,4,5-triol
CID 166834208
(3S,4R,5R,6S)-1-[[4-[3-[4-[[(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyazepan-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]azepane-3,4,5,6-tetrol;dihydrochloride
CID 90664291
1,3,5-tributoxybenzene
CID 15933337
(2S,3R,4R,5S)-1-[(4-butoxyphenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11461522
1-[(4-butoxy-2,6-difluorophenyl)methyl]-2-phenylhydrazine
CID 169385920
2-(4-butoxy-3,5-difluorophenyl)oxirane
CID 171735695
1-(4-butoxy-2-fluorophenyl)ethanone
CID 2773433
2-fluoro-4-hexoxy-1-methylbenzene
CID 58718900
2-fluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenol
CID 54421133
2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139857768
[(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-(bromomethyl)-1-[2-(4-butoxy-2,6-difluorophenyl)ethyl]piperidin-3-yl] benzoate
CID 155721014
1-butoxy-3,5-dimethylbenzene;methanamine
CID 142103581

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[(4-butoxy-2,6-difluorophenyl)methyl]piperidine-3,4,5-triol?
The IUPAC name of (3S,5R)-1-[(4-butoxy-2,6-difluorophenyl)methyl]piperidine-3,4,5-triol (CID 166834298) is (3S,5R)-1-[(4-butoxy-2,6-difluorophenyl)methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (3S,5R)-1-[(4-butoxy-2,6-difluorophenyl)methyl]piperidine-3,4,5-triol?
The canonical SMILES for (3S,5R)-1-[(4-butoxy-2,6-difluorophenyl)methyl]piperidine-3,4,5-triol is CCCCOc1cc(F)c(CN2C[C@@H](O)C(O)[C@@H](O)C2)c(F)c1.
What is the InChIKey of (3S,5R)-1-[(4-butoxy-2,6-difluorophenyl)methyl]piperidine-3,4,5-triol?
The InChIKey is CUNWGBDXVALNMI-XYPWUTKMSA-N. The full InChI is InChI=1S/C16H23F2NO4/c1-2-3-4-23-10-5-12(17)11(13(18)6-10)7-19-8-14(20)16(22)15(21)9-19/h5-6,14-16,20-22H,2-4,7-9H2,1H3/t14-,15+,16?.
What are the key properties of (3S,5R)-1-[(4-butoxy-2,6-difluorophenyl)methyl]piperidine-3,4,5-triol?
(3S,5R)-1-[(4-butoxy-2,6-difluorophenyl)methyl]piperidine-3,4,5-triol has a molecular weight of 331.36 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[(4-butoxy-2,6-difluorophenyl)methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 166834298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).