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

C14H17FO3 — CID 130294321

IUPACmethyl (2S)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)C(c1cccc(O)c1F)C1CC1
InChIInChI=1S/C14H17FO3/c1-8(14(17)18-2)12(9-6-7-9)10-4-3-5-11(16)13(10)15/h3-5,8-9,12,16H,6-7H2,1-2H3/t8-,12?/m0/s1
InChIKeyJLCNXUAXMFBVFG-KBPLZSHQSA-N
MW252.28 g/mol
LogP2.83
Rot. Bonds4

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

methyl (2S)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate (PubChem CID 130294321) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is methyl (2S)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate
PubChem CID130294321
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Namemethyl (2S)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)C(c1cccc(O)c1F)C1CC1
InChIInChI=1S/C14H17FO3/c1-8(14(17)18-2)12(9-6-7-9)10-4-3-5-11(16)13(10)15/h3-5,8-9,12,16H,6-7H2,1-2H3/t8-,12?/m0/s1
InChIKeyJLCNXUAXMFBVFG-KBPLZSHQSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate
CID 90372421
methyl (3R)-3-cyclopropyl-2-methyl-3-phenylpropanoate
CID 146351173
methyl 3-cyclopropyl-3-(8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl)-2-methylpropanoate
CID 135155129
(3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)propanoic acid
CID 124582441
7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-8-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
CID 146225238
methyl 3-[3-[1-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropyl-2-methylpropanoate
CID 123456154
methyl 3-(3-chloro-2-fluorophenyl)-3-hydroxy-2-methylpropanoate
CID 114488817
2-fluoro-3-propan-2-ylphenol
CID 71302551
methyl 3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoate
CID 118296138
methyl 2-(1-cyclopropylethyl)-6-propan-2-ylbenzoate
CID 175048002
3-cyclopropyl-2-(2-fluoro-3-hydroxyphenyl)propanoic acid
CID 118142716
methyl (2S,3R)-3-cyclopropyl-3-[3-[[(1R,2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)cyclopropyl]methoxy]phenyl]-2-methylpropanoate
CID 122697537

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate (CID 130294321) is methyl (2S)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate is COC(=O)[C@@H](C)C(c1cccc(O)c1F)C1CC1.
What is the InChIKey of methyl (2S)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate?
The InChIKey is JLCNXUAXMFBVFG-KBPLZSHQSA-N. The full InChI is InChI=1S/C14H17FO3/c1-8(14(17)18-2)12(9-6-7-9)10-4-3-5-11(16)13(10)15/h3-5,8-9,12,16H,6-7H2,1-2H3/t8-,12?/m0/s1.
What are the key properties of methyl (2S)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate?
methyl (2S)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate has a molecular weight of 252.28 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate is sourced from PubChem (CID 130294321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).