methyl (2R,3S)-3-amino-5,5-difluoro-2-hydroxypentanoate;hydrochloride

C6H12ClF2NO3 — CID 87591230

IUPACmethyl (2R,3S)-3-amino-5,5-difluoro-2-hydroxypentanoate;hydrochloride
SMILESCOC(=O)[C@H](O)[C@@H](N)CC(F)F.Cl
InChIInChI=1S/C6H11F2NO3.ClH/c1-12-6(11)5(10)3(9)2-4(7)8;/h3-5,10H,2,9H2,1H3;1H/t3-,5+;/m0./s1
InChIKeyYRHINEBAPDCRSN-DIAJRCDFSA-N
MW219.61 g/mol
LogP-0.08
Rot. Bonds4

About methyl (2R,3S)-3-amino-5,5-difluoro-2-hydroxypentanoate;hydrochloride

methyl (2R,3S)-3-amino-5,5-difluoro-2-hydroxypentanoate;hydrochloride (PubChem CID 87591230) has the molecular formula C6H12ClF2NO3 and a molecular weight of 219.61 g/mol. Its IUPAC name is methyl (2R,3S)-3-amino-5,5-difluoro-2-hydroxypentanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2R,3S)-3-amino-5,5-difluoro-2-hydroxypentanoate;hydrochloride
PubChem CID87591230
Molecular FormulaC6H12ClF2NO3
Molecular Weight219.61 g/mol
Exact Mass219.05
IUPAC Namemethyl (2R,3S)-3-amino-5,5-difluoro-2-hydroxypentanoate;hydrochloride
SMILESCOC(=O)[C@H](O)[C@@H](N)CC(F)F.Cl
InChIInChI=1S/C6H11F2NO3.ClH/c1-12-6(11)5(10)3(9)2-4(7)8;/h3-5,10H,2,9H2,1H3;1H/t3-,5+;/m0./s1
InChIKeyYRHINEBAPDCRSN-DIAJRCDFSA-N
XLogP-0.08
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.61
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 90189651
methyl (2S,3R)-3-amino-2-hydroxyhexanoate
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methyl (2S)-3,3-difluoro-2-hydroxypropanoate
CID 178200832
methyl 3-amino-2-hydroxybutanoate;hydrochloride
CID 135262653
methyl (2R,3R)-3-amino-2,3-dihydroxypropanoate
CID 135210741
dimethyl (2S)-2-amino-3-hydroxybutanedioate
CID 11030367
dimethyl (2R,3R)-2-bromo-3-hydroxybutanedioate
CID 45116933
4-amino-5-cyclobutyl-3-hydroxypentan-2-one;methane;methyl 3-amino-4-cyclobutyl-2-hydroxybutanoate;molecular fluorine
CID 158068360
dimethyl (2R,3S)-2,3-dihydroxypentanedioate
CID 10943312
dimethyl (2S,3R)-2,3-dihydroxypentanedioate
CID 132966642
7-amino-9,9-difluoro-6-hydroxynon-1-en-5-one
CID 158792156
(2S,3R)-2-amino-3-hydroxy-4-methoxy-4-oxobutanoic acid
CID 11008248

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-amino-5,5-difluoro-2-hydroxypentanoate;hydrochloride?
The IUPAC name of methyl (2R,3S)-3-amino-5,5-difluoro-2-hydroxypentanoate;hydrochloride (CID 87591230) is methyl (2R,3S)-3-amino-5,5-difluoro-2-hydroxypentanoate;hydrochloride.
What is the SMILES notation for methyl (2R,3S)-3-amino-5,5-difluoro-2-hydroxypentanoate;hydrochloride?
The canonical SMILES for methyl (2R,3S)-3-amino-5,5-difluoro-2-hydroxypentanoate;hydrochloride is COC(=O)[C@H](O)[C@@H](N)CC(F)F.Cl.
What is the InChIKey of methyl (2R,3S)-3-amino-5,5-difluoro-2-hydroxypentanoate;hydrochloride?
The InChIKey is YRHINEBAPDCRSN-DIAJRCDFSA-N. The full InChI is InChI=1S/C6H11F2NO3.ClH/c1-12-6(11)5(10)3(9)2-4(7)8;/h3-5,10H,2,9H2,1H3;1H/t3-,5+;/m0./s1.
What are the key properties of methyl (2R,3S)-3-amino-5,5-difluoro-2-hydroxypentanoate;hydrochloride?
methyl (2R,3S)-3-amino-5,5-difluoro-2-hydroxypentanoate;hydrochloride has a molecular weight of 219.61 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-amino-5,5-difluoro-2-hydroxypentanoate;hydrochloride is sourced from PubChem (CID 87591230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).