(3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoic acid

C13H15FO3 — CID 146316709

IUPAC(3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoic acid
SMILESCC(F)(C(=O)O)[C@H](c1cccc(O)c1)C1CC1
InChIInChI=1S/C13H15FO3/c1-13(14,12(16)17)11(8-5-6-8)9-3-2-4-10(15)7-9/h2-4,7-8,11,15H,5-6H2,1H3,(H,16,17)/t11-,13?/m0/s1
InChIKeyZZGKKZZPJTVCCD-AMGKYWFPSA-N
MW238.26 g/mol
LogP2.70
Rot. Bonds4

About (3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoic acid

(3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoic acid (PubChem CID 146316709) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoic acid
PubChem CID146316709
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Name(3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoic acid
SMILESCC(F)(C(=O)O)[C@H](c1cccc(O)c1)C1CC1
InChIInChI=1S/C13H15FO3/c1-13(14,12(16)17)11(8-5-6-8)9-3-2-4-10(15)7-9/h2-4,7-8,11,15H,5-6H2,1H3,(H,16,17)/t11-,13?/m0/s1
InChIKeyZZGKKZZPJTVCCD-AMGKYWFPSA-N
XLogP2.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate
CID 134465922
tert-butyl (2S,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate
CID 155342401
(4S)-3-[(2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 146316690
tert-butyl (2S)-2-[(R)-cyclopropyl-(3-hydroxyphenyl)methyl]-2,3,3-trimethylbutanoate
CID 155731041
methyl 3-cyclopropyl-2-fluoro-3-(3-methoxyphenyl)-2-methylpropanoate
CID 134466095
methyl (3S)-3-cyclopropyl-2-fluoro-2-methyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 146316666
3-fluoro-2-(3-hydroxyphenyl)-3-methylbutanoic acid
CID 84782271
(3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]oxymethyl]phenyl]-2-methylpropanoic acid
CID 134466109
3-amino-3-(3-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 84676780
(2R,3S)-3-[3-[[4-(2-chloro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoic acid
CID 134465914
methyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate
CID 151278311
2-cyclopropyl-2-(3-hydroxyphenyl)propanoic acid
CID 83833276

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoic acid (CID 146316709) is (3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoic acid is CC(F)(C(=O)O)[C@H](c1cccc(O)c1)C1CC1.
What is the InChIKey of (3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoic acid?
The InChIKey is ZZGKKZZPJTVCCD-AMGKYWFPSA-N. The full InChI is InChI=1S/C13H15FO3/c1-13(14,12(16)17)11(8-5-6-8)9-3-2-4-10(15)7-9/h2-4,7-8,11,15H,5-6H2,1H3,(H,16,17)/t11-,13?/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoic acid?
(3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoic acid has a molecular weight of 238.26 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 146316709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).