tert-butyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-2-methylpropanoate

C15H21FO3 — CID 66337808

IUPACtert-butyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-2-methylpropanoate
SMILESCc1ccc(C(O)C(C)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C15H21FO3/c1-9-6-7-11(8-12(9)16)13(17)10(2)14(18)19-15(3,4)5/h6-8,10,13,17H,1-5H3
InChIKeyJKBWKAYXLXSVAJ-UHFFFAOYSA-N
MW268.33 g/mol
LogP3.15
Rot. Bonds3

About tert-butyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-2-methylpropanoate

tert-butyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-2-methylpropanoate (PubChem CID 66337808) has the molecular formula C15H21FO3 and a molecular weight of 268.33 g/mol. Its IUPAC name is tert-butyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-2-methylpropanoate
PubChem CID66337808
Molecular FormulaC15H21FO3
Molecular Weight268.33 g/mol
Exact Mass268.15
IUPAC Nametert-butyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-2-methylpropanoate
SMILESCc1ccc(C(O)C(C)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C15H21FO3/c1-9-6-7-11(8-12(9)16)13(17)10(2)14(18)19-15(3,4)5/h6-8,10,13,17H,1-5H3
InChIKeyJKBWKAYXLXSVAJ-UHFFFAOYSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-2-methylpropanoate
CID 66338003
tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831658
tert-butyl 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoate
CID 66337444
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
tert-butyl 3-(4-ethylphenyl)-3-hydroxy-2-methylpropanoate
CID 66337628
1-(3-fluoro-4-methylphenyl)-2,3-dimethylbutan-1-ol
CID 107130631
2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-3-methylbutanoic acid
CID 55245574
tert-butyl N-[1-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-methylpropan-2-yl]carbamate
CID 103788216
ethyl 2-(3-fluoro-4-methylphenyl)-2-hydroxyacetate
CID 63648295
2-ethoxy-1-(3-fluoro-4-methylphenyl)-2-methylpropan-1-ol
CID 107128616
tert-butyl 3-[(3-fluoro-4-methylphenyl)-hydroxymethyl]morpholine-4-carboxylate
CID 107128657
1-(3-fluoro-4-methylphenyl)-2-phenylpropan-1-ol
CID 107128049

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-2-methylpropanoate?
The IUPAC name of tert-butyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-2-methylpropanoate (CID 66337808) is tert-butyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for tert-butyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-2-methylpropanoate?
The canonical SMILES for tert-butyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-2-methylpropanoate is Cc1ccc(C(O)C(C)C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-2-methylpropanoate?
The InChIKey is JKBWKAYXLXSVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO3/c1-9-6-7-11(8-12(9)16)13(17)10(2)14(18)19-15(3,4)5/h6-8,10,13,17H,1-5H3.
What are the key properties of tert-butyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-2-methylpropanoate?
tert-butyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-2-methylpropanoate has a molecular weight of 268.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 66337808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).