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

C12H15FO3 — CID 105483806

IUPACmethyl 3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoate
SMILESCOC(=O)CC(C)(CO)c1cccc(F)c1
InChIInChI=1S/C12H15FO3/c1-12(8-14,7-11(15)16-2)9-4-3-5-10(13)6-9/h3-6,14H,7-8H2,1-2H3
InChIKeyHGXKYUSSPYVYJU-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.64
Rot. Bonds4

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

methyl 3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoate (PubChem CID 105483806) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is methyl 3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoate
PubChem CID105483806
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Namemethyl 3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoate
SMILESCOC(=O)CC(C)(CO)c1cccc(F)c1
InChIInChI=1S/C12H15FO3/c1-12(8-14,7-11(15)16-2)9-4-3-5-10(13)6-9/h3-6,14H,7-8H2,1-2H3
InChIKeyHGXKYUSSPYVYJU-UHFFFAOYSA-N
XLogP1.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoic acid
CID 105465813
2-(3-fluorophenyl)-2-methylpropane-1,3-diol
CID 79450508
2-(3-fluorophenyl)-2-methoxypropan-1-ol
CID 105441079
methyl 2-(3-fluorophenyl)-2-hydrazinylpropanoate
CID 146310495
methyl 2-(ethylamino)-2-(3-fluorophenyl)propanoate
CID 60788040
methyl 2-amino-3-(3-fluorophenyl)-2,3-dimethylbutanoate
CID 115043081
tert-butyl N-[(1S)-1-(3-fluorophenyl)-2-hydroxy-1-iodoethyl]carbamate
CID 68754951
methyl (2R)-2-(3-fluorophenyl)-2-hydroxypent-4-enoate
CID 23656504
tert-butyl N-[2-(3-fluorophenyl)-2-(hydroxymethyl)butyl]carbamate
CID 106507136
4,4-difluoro-4-(3-fluorophenyl)butan-2-one
CID 105454124
2-(3-fluorophenyl)-2-(2-methoxyethylamino)propanoic acid
CID 55135242
methyl 5-(2-bromophenyl)-3-(tert-butylsulfinylamino)-3-(3-fluorophenyl)pentanoate
CID 59152402

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoate?
The IUPAC name of methyl 3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoate (CID 105483806) is methyl 3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoate.
What is the SMILES notation for methyl 3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoate?
The canonical SMILES for methyl 3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoate is COC(=O)CC(C)(CO)c1cccc(F)c1.
What is the InChIKey of methyl 3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoate?
The InChIKey is HGXKYUSSPYVYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-12(8-14,7-11(15)16-2)9-4-3-5-10(13)6-9/h3-6,14H,7-8H2,1-2H3.
What are the key properties of methyl 3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoate?
methyl 3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoate has a molecular weight of 226.25 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoate is sourced from PubChem (CID 105483806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).