(2R,3R,4R,5S)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]-2-methylpiperidine-3,4,5-triol

C15H20FNO5 — CID 155286572

IUPAC(2R,3R,4R,5S)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]-2-methylpiperidine-3,4,5-triol
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1cc2c(cc1F)OCO2
InChIInChI=1S/C15H20FNO5/c1-8-14(19)15(20)11(18)6-17(8)3-2-9-4-12-13(5-10(9)16)22-7-21-12/h4-5,8,11,14-15,18-20H,2-3,6-7H2,1H3/t8-,11+,14-,15-/m1/s1
InChIKeyKRNOLHMFVXQUCN-VSTQALJGSA-N
MW313.33 g/mol
LogP-0.12
Rot. Bonds3

About (2R,3R,4R,5S)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]-2-methylpiperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]-2-methylpiperidine-3,4,5-triol (PubChem CID 155286572) has the molecular formula C15H20FNO5 and a molecular weight of 313.33 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]-2-methylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]-2-methylpiperidine-3,4,5-triol
PubChem CID155286572
Molecular FormulaC15H20FNO5
Molecular Weight313.33 g/mol
Exact Mass313.13
IUPAC Name(2R,3R,4R,5S)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]-2-methylpiperidine-3,4,5-triol
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1cc2c(cc1F)OCO2
InChIInChI=1S/C15H20FNO5/c1-8-14(19)15(20)11(18)6-17(8)3-2-9-4-12-13(5-10(9)16)22-7-21-12/h4-5,8,11,14-15,18-20H,2-3,6-7H2,1H3/t8-,11+,14-,15-/m1/s1
InChIKeyKRNOLHMFVXQUCN-VSTQALJGSA-N
XLogP-0.12
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]-2-methylpiperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]-2-methylpiperidine-3,4,5-triol (CID 155286572) is (2R,3R,4R,5S)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]-2-methylpiperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]-2-methylpiperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]-2-methylpiperidine-3,4,5-triol is C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1cc2c(cc1F)OCO2.
What is the InChIKey of (2R,3R,4R,5S)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]-2-methylpiperidine-3,4,5-triol?
The InChIKey is KRNOLHMFVXQUCN-VSTQALJGSA-N. The full InChI is InChI=1S/C15H20FNO5/c1-8-14(19)15(20)11(18)6-17(8)3-2-9-4-12-13(5-10(9)16)22-7-21-12/h4-5,8,11,14-15,18-20H,2-3,6-7H2,1H3/t8-,11+,14-,15-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]-2-methylpiperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]-2-methylpiperidine-3,4,5-triol has a molecular weight of 313.33 g/mol, XLogP of -0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]-2-methylpiperidine-3,4,5-triol is sourced from PubChem (CID 155286572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).