tert-butyl 4-fluoro-1,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate

C13H16FNO4 — CID 170562237

IUPACtert-butyl 4-fluoro-1,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(F)cc(O)cc2C1O
InChIInChI=1S/C13H16FNO4/c1-13(2,3)19-12(18)15-6-9-8(11(15)17)4-7(16)5-10(9)14/h4-5,11,16-17H,6H2,1-3H3
InChIKeyZUKARXNREUBIEV-UHFFFAOYSA-N
MW269.27 g/mol
LogP2.27
Rot. Bonds

About tert-butyl 4-fluoro-1,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate

tert-butyl 4-fluoro-1,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate (PubChem CID 170562237) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is tert-butyl 4-fluoro-1,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-1,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate
PubChem CID170562237
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Nametert-butyl 4-fluoro-1,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(F)cc(O)cc2C1O
InChIInChI=1S/C13H16FNO4/c1-13(2,3)19-12(18)15-6-9-8(11(15)17)4-7(16)5-10(9)14/h4-5,11,16-17H,6H2,1-3H3
InChIKeyZUKARXNREUBIEV-UHFFFAOYSA-N
XLogP2.27
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172696488
tert-butyl 1-hydroxy-5-(2-methoxyethylsulfanyl)-1,3-dihydroisoindole-2-carboxylate
CID 145332122
tert-butyl (2S)-3-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylate
CID 90691469
tert-butyl (3S)-6-fluoro-8-(N'-hydroxycarbamimidoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 174074844
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
tert-butyl 4-hydroxy-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130204248
tert-butyl (2R)-2-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate
CID 169211759
tert-butyl 1-hydroxy-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-2-carboxylate
CID 129205358
tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 130430527
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl N-(6-fluoro-4-hydroxy-7,7a-dihydro-1H-indigireno[1,2-a][1]benzindigol-1-yl)carbamate
CID 162720186
tert-butyl 2-(4-bromo-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419955

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-1,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-1,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate (CID 170562237) is tert-butyl 4-fluoro-1,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-1,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-1,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2c(F)cc(O)cc2C1O.
What is the InChIKey of tert-butyl 4-fluoro-1,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is ZUKARXNREUBIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-13(2,3)19-12(18)15-6-9-8(11(15)17)4-7(16)5-10(9)14/h4-5,11,16-17H,6H2,1-3H3.
What are the key properties of tert-butyl 4-fluoro-1,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 4-fluoro-1,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 269.27 g/mol, XLogP of 2.27, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-1,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 170562237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).