ethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate

C11H18BrFO3 — CID 11120034

IUPACethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
SMILESCCOC(=O)[C@@](F)(Br)[C@H](O)C1CCCCC1
InChIInChI=1S/C11H18BrFO3/c1-2-16-10(15)11(12,13)9(14)8-6-4-3-5-7-8/h8-9,14H,2-7H2,1H3/t9-,11-/m1/s1
InChIKeyWNIHPGYSYHASHA-MWLCHTKSSA-N
MW297.16 g/mol
LogP2.55
Rot. Bonds4

About ethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate

ethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate (PubChem CID 11120034) has the molecular formula C11H18BrFO3 and a molecular weight of 297.16 g/mol. Its IUPAC name is ethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
PubChem CID11120034
Molecular FormulaC11H18BrFO3
Molecular Weight297.16 g/mol
Exact Mass296.04
IUPAC Nameethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
SMILESCCOC(=O)[C@@](F)(Br)[C@H](O)C1CCCCC1
InChIInChI=1S/C11H18BrFO3/c1-2-16-10(15)11(12,13)9(14)8-6-4-3-5-7-8/h8-9,14H,2-7H2,1H3/t9-,11-/m1/s1
InChIKeyWNIHPGYSYHASHA-MWLCHTKSSA-N
XLogP2.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
CID 14936847
ethyl 2-chloro-3-cyclohexyl-3-hydroxy-2-methylpropanoate
CID 11368669
diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
CID 22241844
ethyl (2S,3S)-3-amino-2-cyclohexyl-4,4,4-trifluorobutanoate
CID 151431520
ethyl 2,2-difluoro-3-hydroxy-3-(oxan-4-yl)propanoate
CID 62396778
ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-4,4-dimethylpentanoate
CID 101158385
ethyl 3-(4-tert-butylcyclohexyl)-2,2-difluoro-3-hydroxypropanoate
CID 104575915
ethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate
CID 22849150
diethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate
CID 55071984
ethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate;hydrochloride
CID 70060480
2-bromo-1-cyclohexyl-2,2-difluoroethanol
CID 107140105
ethyl 2-cyclohexyl-3,3,3-trifluoro-2-hydroxypropanoate
CID 12060177

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate?
The IUPAC name of ethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate (CID 11120034) is ethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate.
What is the SMILES notation for ethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate?
The canonical SMILES for ethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate is CCOC(=O)[C@@](F)(Br)[C@H](O)C1CCCCC1.
What is the InChIKey of ethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate?
The InChIKey is WNIHPGYSYHASHA-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H18BrFO3/c1-2-16-10(15)11(12,13)9(14)8-6-4-3-5-7-8/h8-9,14H,2-7H2,1H3/t9-,11-/m1/s1.
What are the key properties of ethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate?
ethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate has a molecular weight of 297.16 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate is sourced from PubChem (CID 11120034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).