methyl 2-ethyl-4-(2-fluorophenyl)-3-hydroxy-3-methylbutanoate

C14H19FO3 — CID 114834429

IUPACmethyl 2-ethyl-4-(2-fluorophenyl)-3-hydroxy-3-methylbutanoate
SMILESCCC(C(=O)OC)C(C)(O)Cc1ccccc1F
InChIInChI=1S/C14H19FO3/c1-4-11(13(16)18-3)14(2,17)9-10-7-5-6-8-12(10)15/h5-8,11,17H,4,9H2,1-3H3
InChIKeyDEXAPRHNBAZDPB-UHFFFAOYSA-N
MW254.30 g/mol
LogP2.32
Rot. Bonds5

About methyl 2-ethyl-4-(2-fluorophenyl)-3-hydroxy-3-methylbutanoate

methyl 2-ethyl-4-(2-fluorophenyl)-3-hydroxy-3-methylbutanoate (PubChem CID 114834429) has the molecular formula C14H19FO3 and a molecular weight of 254.30 g/mol. Its IUPAC name is methyl 2-ethyl-4-(2-fluorophenyl)-3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(2-fluorophenyl)-3-hydroxy-3-methylbutanoate
PubChem CID114834429
Molecular FormulaC14H19FO3
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Namemethyl 2-ethyl-4-(2-fluorophenyl)-3-hydroxy-3-methylbutanoate
SMILESCCC(C(=O)OC)C(C)(O)Cc1ccccc1F
InChIInChI=1S/C14H19FO3/c1-4-11(13(16)18-3)14(2,17)9-10-7-5-6-8-12(10)15/h5-8,11,17H,4,9H2,1-3H3
InChIKeyDEXAPRHNBAZDPB-UHFFFAOYSA-N
XLogP2.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-(2-fluorophenyl)-2-methylpentan-2-ol
CID 114832904
2-(butan-2-ylamino)-3-(2-fluorophenyl)-2-methylpropanamide
CID 114831966
ethyl 4-(2-fluorophenyl)-3-hydroxy-2,2,3-trimethylbutanoate
CID 114834438
methyl 3-(3,4-difluorophenyl)-2-ethyl-3-hydroxybutanoate
CID 62394404
methyl (2R)-2-amino-3-(2-fluorophenyl)propanoate;hydrochloride
CID 69489037
methyl 2-cyano-3-(2-fluorophenyl)-2-methylpropanoate
CID 75366565
methyl 3-(4-bromo-2-fluorophenyl)-2-ethyl-3-hydroxybutanoate
CID 82972914
tert-butyl (2S)-2-amino-3-(2-fluorophenyl)-2-methylpropanoate
CID 101249448
2-[1-(2-fluorophenyl)-2-hydroxypropan-2-yl]pentanenitrile
CID 114834992
methyl 2-[[2-(2-fluorophenyl)ethyl-methylamino]methyl]butanoate
CID 115253257
3-(aminomethyl)-1-(2-fluorophenyl)-2,3-dimethylpentan-2-ol
CID 114835046
5-O-ethyl 1-O-methyl (2S,3S)-2-ethyl-3-hydroxy-3-phenylpentanedioate
CID 11716297

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(2-fluorophenyl)-3-hydroxy-3-methylbutanoate?
The IUPAC name of methyl 2-ethyl-4-(2-fluorophenyl)-3-hydroxy-3-methylbutanoate (CID 114834429) is methyl 2-ethyl-4-(2-fluorophenyl)-3-hydroxy-3-methylbutanoate.
What is the SMILES notation for methyl 2-ethyl-4-(2-fluorophenyl)-3-hydroxy-3-methylbutanoate?
The canonical SMILES for methyl 2-ethyl-4-(2-fluorophenyl)-3-hydroxy-3-methylbutanoate is CCC(C(=O)OC)C(C)(O)Cc1ccccc1F.
What is the InChIKey of methyl 2-ethyl-4-(2-fluorophenyl)-3-hydroxy-3-methylbutanoate?
The InChIKey is DEXAPRHNBAZDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO3/c1-4-11(13(16)18-3)14(2,17)9-10-7-5-6-8-12(10)15/h5-8,11,17H,4,9H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-(2-fluorophenyl)-3-hydroxy-3-methylbutanoate?
methyl 2-ethyl-4-(2-fluorophenyl)-3-hydroxy-3-methylbutanoate has a molecular weight of 254.30 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(2-fluorophenyl)-3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 114834429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).