3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid

C15H19FO4 — CID 117453604

IUPAC3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid
SMILESCC(C)(F)c1cc2c(cc1C(C)(C)CC(=O)O)OCO2
InChIInChI=1S/C15H19FO4/c1-14(2,7-13(17)18)9-5-11-12(20-8-19-11)6-10(9)15(3,4)16/h5-6H,7-8H2,1-4H3,(H,17,18)
InChIKeyQODPECQDOZQXRD-UHFFFAOYSA-N
MW282.31 g/mol
LogP3.37
Rot. Bonds4

About 3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid

3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid (PubChem CID 117453604) has the molecular formula C15H19FO4 and a molecular weight of 282.31 g/mol. Its IUPAC name is 3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid
PubChem CID117453604
Molecular FormulaC15H19FO4
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Name3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid
SMILESCC(C)(F)c1cc2c(cc1C(C)(C)CC(=O)O)OCO2
InChIInChI=1S/C15H19FO4/c1-14(2,7-13(17)18)9-5-11-12(20-8-19-11)6-10(9)15(3,4)16/h5-6H,7-8H2,1-4H3,(H,17,18)
InChIKeyQODPECQDOZQXRD-UHFFFAOYSA-N
XLogP3.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117394868
3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117352764
3-(6-chloro-1,3-benzodioxol-4-yl)-3-methylbutanoic acid
CID 117394870
3-(6-chloro-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid
CID 117429709
5-bromo-6-(2-fluoropropan-2-yl)-1,3-benzodioxole
CID 84710382
2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropanoic acid
CID 105424271
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]propan-2-ol
CID 117353229
3-(7-hydroxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117348759
3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanoic acid
CID 117466358
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanol
CID 84690463
3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117429705
4-amino-4-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]butanoic acid
CID 117463327

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid?
The IUPAC name of 3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid (CID 117453604) is 3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid?
The canonical SMILES for 3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid is CC(C)(F)c1cc2c(cc1C(C)(C)CC(=O)O)OCO2.
What is the InChIKey of 3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid?
The InChIKey is QODPECQDOZQXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4/c1-14(2,7-13(17)18)9-5-11-12(20-8-19-11)6-10(9)15(3,4)16/h5-6H,7-8H2,1-4H3,(H,17,18).
What are the key properties of 3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid?
3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid has a molecular weight of 282.31 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid is sourced from PubChem (CID 117453604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).