methyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate

C14H17FO3 — CID 134465922

IUPACmethyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate
SMILESCOC(=O)[C@](C)(F)[C@H](c1cccc(O)c1)C1CC1
InChIInChI=1S/C14H17FO3/c1-14(15,13(17)18-2)12(9-6-7-9)10-4-3-5-11(16)8-10/h3-5,8-9,12,16H,6-7H2,1-2H3/t12-,14+/m0/s1
InChIKeyCLRKWJKKEYNLLT-GXTWGEPZSA-N
MW252.28 g/mol
LogP2.79
Rot. Bonds4

About methyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate

methyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate (PubChem CID 134465922) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is methyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate
PubChem CID134465922
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Namemethyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate
SMILESCOC(=O)[C@](C)(F)[C@H](c1cccc(O)c1)C1CC1
InChIInChI=1S/C14H17FO3/c1-14(15,13(17)18-2)12(9-6-7-9)10-4-3-5-11(16)8-10/h3-5,8-9,12,16H,6-7H2,1-2H3/t12-,14+/m0/s1
InChIKeyCLRKWJKKEYNLLT-GXTWGEPZSA-N
XLogP2.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate
CID 155342401
methyl 3-cyclopropyl-2-fluoro-3-(3-methoxyphenyl)-2-methylpropanoate
CID 134466095
(3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoic acid
CID 146316709
methyl (3S)-3-cyclopropyl-2-fluoro-2-methyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 146316666
methyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate
CID 151278311
tert-butyl (2S)-2-[(R)-cyclopropyl-(3-hydroxyphenyl)methyl]-2,3,3-trimethylbutanoate
CID 155731041
(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
methyl 2-[1-(3-hydroxyphenyl)ethylamino]-2-methylpropanoate
CID 43726102
methyl 2-fluoro-3-hydroxy-3-(3-hydroxyphenyl)propanoate
CID 105467363
methyl 4,4,4-trifluoro-3-(3-hydroxyphenyl)butanoate
CID 71018559
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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate?
The IUPAC name of methyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate (CID 134465922) is methyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate.
What is the SMILES notation for methyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate?
The canonical SMILES for methyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate is COC(=O)[C@](C)(F)[C@H](c1cccc(O)c1)C1CC1.
What is the InChIKey of methyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate?
The InChIKey is CLRKWJKKEYNLLT-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H17FO3/c1-14(15,13(17)18-2)12(9-6-7-9)10-4-3-5-11(16)8-10/h3-5,8-9,12,16H,6-7H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of methyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate?
methyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate has a molecular weight of 252.28 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate is sourced from PubChem (CID 134465922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).