ethyl 2-fluoro-3-hydroxy-3-(3-methylcyclohexyl)propanoate

C12H21FO3 — CID 79366383

IUPACethyl 2-fluoro-3-hydroxy-3-(3-methylcyclohexyl)propanoate
SMILESCCOC(=O)C(F)C(O)C1CCCC(C)C1
InChIInChI=1S/C12H21FO3/c1-3-16-12(15)10(13)11(14)9-6-4-5-8(2)7-9/h8-11,14H,3-7H2,1-2H3
InChIKeySWLILUGPLWSJFC-UHFFFAOYSA-N
MW232.29 g/mol
LogP2.07
Rot. Bonds4

About ethyl 2-fluoro-3-hydroxy-3-(3-methylcyclohexyl)propanoate

ethyl 2-fluoro-3-hydroxy-3-(3-methylcyclohexyl)propanoate (PubChem CID 79366383) has the molecular formula C12H21FO3 and a molecular weight of 232.29 g/mol. Its IUPAC name is ethyl 2-fluoro-3-hydroxy-3-(3-methylcyclohexyl)propanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-hydroxy-3-(3-methylcyclohexyl)propanoate
PubChem CID79366383
Molecular FormulaC12H21FO3
Molecular Weight232.29 g/mol
Exact Mass232.15
IUPAC Nameethyl 2-fluoro-3-hydroxy-3-(3-methylcyclohexyl)propanoate
SMILESCCOC(=O)C(F)C(O)C1CCCC(C)C1
InChIInChI=1S/C12H21FO3/c1-3-16-12(15)10(13)11(14)9-6-4-5-8(2)7-9/h8-11,14H,3-7H2,1-2H3
InChIKeySWLILUGPLWSJFC-UHFFFAOYSA-N
XLogP2.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-cyclopropyl-2-fluoro-3-hydroxypropanoate
CID 79367296
1-(3-methylcyclohexyl)butane-1,2-diol
CID 103454489
ethyl 2-cyclopropyl-2-fluoroacetate
CID 171409758
diethyl 2,3-difluorobutanedioate
CID 12868425
diethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate
CID 55071984
2-amino-2-(3-methylcyclohexyl)acetamide
CID 64990710
ethyl 2-(3-methylcyclohexyl)sulfonylbutanoate
CID 64661072
ethyl (2R,3S)-2-fluoro-3-hydroxybutanoate
CID 97048138
diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
CID 22241844
ethyl 2-cyclopentylpropanoate
CID 10654733
(2S)-2-[(1S,3R)-3-methylcyclohexyl]propanoic acid
CID 178159874
2-(3-methylcyclohexyl)pentan-3-ol
CID 79436238

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-hydroxy-3-(3-methylcyclohexyl)propanoate?
The IUPAC name of ethyl 2-fluoro-3-hydroxy-3-(3-methylcyclohexyl)propanoate (CID 79366383) is ethyl 2-fluoro-3-hydroxy-3-(3-methylcyclohexyl)propanoate.
What is the SMILES notation for ethyl 2-fluoro-3-hydroxy-3-(3-methylcyclohexyl)propanoate?
The canonical SMILES for ethyl 2-fluoro-3-hydroxy-3-(3-methylcyclohexyl)propanoate is CCOC(=O)C(F)C(O)C1CCCC(C)C1.
What is the InChIKey of ethyl 2-fluoro-3-hydroxy-3-(3-methylcyclohexyl)propanoate?
The InChIKey is SWLILUGPLWSJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FO3/c1-3-16-12(15)10(13)11(14)9-6-4-5-8(2)7-9/h8-11,14H,3-7H2,1-2H3.
What are the key properties of ethyl 2-fluoro-3-hydroxy-3-(3-methylcyclohexyl)propanoate?
ethyl 2-fluoro-3-hydroxy-3-(3-methylcyclohexyl)propanoate has a molecular weight of 232.29 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-hydroxy-3-(3-methylcyclohexyl)propanoate is sourced from PubChem (CID 79366383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).