ethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate;hydrochloride

C13H24ClF2NO3 — CID 70060480

IUPACethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@H](O)[C@@H](N)CC1CCCCC1.Cl
InChIInChI=1S/C13H23F2NO3.ClH/c1-2-19-12(18)13(14,15)11(17)10(16)8-9-6-4-3-5-7-9;/h9-11,17H,2-8,16H2,1H3;1H/t10-,11+;/m0./s1
InChIKeyFZHJQODSNQTZKM-VZXYPILPSA-N
MW315.79 g/mol
LogP2.27
Rot. Bonds6

About ethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate;hydrochloride

ethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate;hydrochloride (PubChem CID 70060480) has the molecular formula C13H24ClF2NO3 and a molecular weight of 315.79 g/mol. Its IUPAC name is ethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate;hydrochloride
PubChem CID70060480
Molecular FormulaC13H24ClF2NO3
Molecular Weight315.79 g/mol
Exact Mass315.14
IUPAC Nameethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@H](O)[C@@H](N)CC1CCCCC1.Cl
InChIInChI=1S/C13H23F2NO3.ClH/c1-2-19-12(18)13(14,15)11(17)10(16)8-9-6-4-3-5-7-9;/h9-11,17H,2-8,16H2,1H3;1H/t10-,11+;/m0./s1
InChIKeyFZHJQODSNQTZKM-VZXYPILPSA-N
XLogP2.27
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.79
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate
CID 22849150
(2R,3S)-3-amino-4-cyclohexyl-1,1,1-trifluorobutan-2-ol
CID 2315335
ethyl 3-amino-3-cyclopropyl-2,2-difluoropropanoate;hydrochloride
CID 119032090
ethyl (2S)-2-amino-3-cyclohexylpropanoate;hydrochloride
CID 67876797
(2S,3R,5S)-2,5-diamino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-ol
CID 18655656
dimethyl 2-(cyclohexylmethyl)propanedioate
CID 22460415
ethyl 2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
CID 14936847
ethyl 3-(4-tert-butylcyclohexyl)-2,2-difluoro-3-hydroxypropanoate
CID 104575915
ethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
CID 11120034
ethyl 4-amino-2,2-difluoro-3-hydroxy-5-methylhexanoate
CID 14503329
ethyl 3-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride
CID 70063212
ethyl 2,2-difluoro-3-hydroxy-3-(oxan-4-yl)propanoate
CID 62396778

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate;hydrochloride?
The IUPAC name of ethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate;hydrochloride (CID 70060480) is ethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate;hydrochloride.
What is the SMILES notation for ethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate;hydrochloride?
The canonical SMILES for ethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate;hydrochloride is CCOC(=O)C(F)(F)[C@H](O)[C@@H](N)CC1CCCCC1.Cl.
What is the InChIKey of ethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate;hydrochloride?
The InChIKey is FZHJQODSNQTZKM-VZXYPILPSA-N. The full InChI is InChI=1S/C13H23F2NO3.ClH/c1-2-19-12(18)13(14,15)11(17)10(16)8-9-6-4-3-5-7-9;/h9-11,17H,2-8,16H2,1H3;1H/t10-,11+;/m0./s1.
What are the key properties of ethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate;hydrochloride?
ethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate;hydrochloride has a molecular weight of 315.79 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate;hydrochloride is sourced from PubChem (CID 70060480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).