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

C14H18FNO5 — CID 166834317

IUPAC(3S,5R)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(CCc2cc3c(cc2F)OCO3)C[C@@H]1O
InChIInChI=1S/C14H18FNO5/c15-9-4-13-12(20-7-21-13)3-8(9)1-2-16-5-10(17)14(19)11(18)6-16/h3-4,10-11,14,17-19H,1-2,5-7H2/t10-,11+,14?
InChIKeyBASXJMXGFVLPJG-BVUQATHDSA-N
MW299.30 g/mol
LogP-0.50
Rot. Bonds3

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

(3S,5R)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]piperidine-3,4,5-triol (PubChem CID 166834317) has the molecular formula C14H18FNO5 and a molecular weight of 299.30 g/mol. Its IUPAC name is (3S,5R)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(3S,5R)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]piperidine-3,4,5-triol
PubChem CID166834317
Molecular FormulaC14H18FNO5
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name(3S,5R)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(CCc2cc3c(cc2F)OCO3)C[C@@H]1O
InChIInChI=1S/C14H18FNO5/c15-9-4-13-12(20-7-21-13)3-8(9)1-2-16-5-10(17)14(19)11(18)6-16/h3-4,10-11,14,17-19H,1-2,5-7H2/t10-,11+,14?
InChIKeyBASXJMXGFVLPJG-BVUQATHDSA-N
XLogP-0.50
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,5R)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]piperidine-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4R,5S)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]-2-methylpiperidine-3,4,5-triol
CID 155286572
2-(6-fluoro-1,3-benzodioxol-5-yl)ethanol
CID 117279735
1-[2-(2,5-difluorophenyl)ethyl]azetidin-3-amine
CID 171785009
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-ol
CID 82480573
2-[(6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117319529
(3S,4S)-4-[[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol
CID 11677117
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol
CID 56713649
6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-benzodioxol-5-ol
CID 55012876
1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)piperazine;hydrochloride
CID 53329789
(2S,3R,4R,5S)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157039568
3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-3-azabicyclo[3.2.1]octane
CID 68972233

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]piperidine-3,4,5-triol?
The IUPAC name of (3S,5R)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]piperidine-3,4,5-triol (CID 166834317) is (3S,5R)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]piperidine-3,4,5-triol.
What is the SMILES notation for (3S,5R)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]piperidine-3,4,5-triol?
The canonical SMILES for (3S,5R)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]piperidine-3,4,5-triol is OC1[C@H](O)CN(CCc2cc3c(cc2F)OCO3)C[C@@H]1O.
What is the InChIKey of (3S,5R)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]piperidine-3,4,5-triol?
The InChIKey is BASXJMXGFVLPJG-BVUQATHDSA-N. The full InChI is InChI=1S/C14H18FNO5/c15-9-4-13-12(20-7-21-13)3-8(9)1-2-16-5-10(17)14(19)11(18)6-16/h3-4,10-11,14,17-19H,1-2,5-7H2/t10-,11+,14?.
What are the key properties of (3S,5R)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]piperidine-3,4,5-triol?
(3S,5R)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]piperidine-3,4,5-triol has a molecular weight of 299.30 g/mol, XLogP of -0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]piperidine-3,4,5-triol is sourced from PubChem (CID 166834317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).