3-(2,3-dihydro-1H-isoindol-1-yl)-3-fluoro-1-hydroxypiperidine-2,2,6-triol

C13H17FN2O4 — CID 142739299

IUPAC3-(2,3-dihydro-1H-isoindol-1-yl)-3-fluoro-1-hydroxypiperidine-2,2,6-triol
SMILESOC1CCC(F)(C2NCc3ccccc32)C(O)(O)N1O
InChIInChI=1S/C13H17FN2O4/c14-12(6-5-10(17)16(20)13(12,18)19)11-9-4-2-1-3-8(9)7-15-11/h1-4,10-11,15,17-20H,5-7H2
InChIKeyCQPUMPAEYUNQBB-UHFFFAOYSA-N
MW284.29 g/mol
LogP-0.02
Rot. Bonds1

About 3-(2,3-dihydro-1H-isoindol-1-yl)-3-fluoro-1-hydroxypiperidine-2,2,6-triol

3-(2,3-dihydro-1H-isoindol-1-yl)-3-fluoro-1-hydroxypiperidine-2,2,6-triol (PubChem CID 142739299) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-isoindol-1-yl)-3-fluoro-1-hydroxypiperidine-2,2,6-triol.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-isoindol-1-yl)-3-fluoro-1-hydroxypiperidine-2,2,6-triol
PubChem CID142739299
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name3-(2,3-dihydro-1H-isoindol-1-yl)-3-fluoro-1-hydroxypiperidine-2,2,6-triol
SMILESOC1CCC(F)(C2NCc3ccccc32)C(O)(O)N1O
InChIInChI=1S/C13H17FN2O4/c14-12(6-5-10(17)16(20)13(12,18)19)11-9-4-2-1-3-8(9)7-15-11/h1-4,10-11,15,17-20H,5-7H2
InChIKeyCQPUMPAEYUNQBB-UHFFFAOYSA-N
XLogP-0.02
TPSA96.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 5-0.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1H-isoindol-1-yl)cyclobutan-1-ol
CID 79080572
3-(2,3-dihydro-1H-isoindol-1-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 65042082
3-(2,3-dihydro-1H-isoindol-1-yl)-3-fluorocyclopentan-1-amine
CID 112565836
1-(2,3-dihydro-1H-isoindol-1-yl)-3-methylcyclohexan-1-ol
CID 65041706
1-(2,3-dihydro-1H-isoindol-1-yl)-3-ethoxycyclobutan-1-ol
CID 106823260
(1S)-1-fluoro-2,3-dihydro-1H-isoindole
CID 97110854
1-[(1S)-2,3-dihydro-1H-isoindol-1-yl]-2,3-dihydro-1H-isoindole
CID 134966624
1-[(3,3-difluorocyclopentyl)methyl]-2,3-dihydro-1H-isoindole
CID 114225261
1,2,2a,3,4,8b-hexahydrocyclobuta[c]isoquinoline
CID 154316828
8-(1,2,3,4-tetrahydroisoquinolin-1-yl)spiro[4.5]decan-8-ol
CID 114819645
2,3-dihydro-1H-isoindol-1-yl-(4-fluoro-2-methylphenyl)methanol
CID 65041820
3-amino-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)cyclohexan-1-ol
CID 80561247

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-isoindol-1-yl)-3-fluoro-1-hydroxypiperidine-2,2,6-triol?
The IUPAC name of 3-(2,3-dihydro-1H-isoindol-1-yl)-3-fluoro-1-hydroxypiperidine-2,2,6-triol (CID 142739299) is 3-(2,3-dihydro-1H-isoindol-1-yl)-3-fluoro-1-hydroxypiperidine-2,2,6-triol.
What is the SMILES notation for 3-(2,3-dihydro-1H-isoindol-1-yl)-3-fluoro-1-hydroxypiperidine-2,2,6-triol?
The canonical SMILES for 3-(2,3-dihydro-1H-isoindol-1-yl)-3-fluoro-1-hydroxypiperidine-2,2,6-triol is OC1CCC(F)(C2NCc3ccccc32)C(O)(O)N1O.
What is the InChIKey of 3-(2,3-dihydro-1H-isoindol-1-yl)-3-fluoro-1-hydroxypiperidine-2,2,6-triol?
The InChIKey is CQPUMPAEYUNQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c14-12(6-5-10(17)16(20)13(12,18)19)11-9-4-2-1-3-8(9)7-15-11/h1-4,10-11,15,17-20H,5-7H2.
What are the key properties of 3-(2,3-dihydro-1H-isoindol-1-yl)-3-fluoro-1-hydroxypiperidine-2,2,6-triol?
3-(2,3-dihydro-1H-isoindol-1-yl)-3-fluoro-1-hydroxypiperidine-2,2,6-triol has a molecular weight of 284.29 g/mol, XLogP of -0.02, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-isoindol-1-yl)-3-fluoro-1-hydroxypiperidine-2,2,6-triol is sourced from PubChem (CID 142739299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).