methyl (2R)-2-amino-2-(3-chloro-2,6-difluorophenyl)acetate;hydrochloride

C9H9Cl2F2NO2 — CID 171228604

IUPACmethyl (2R)-2-amino-2-(3-chloro-2,6-difluorophenyl)acetate;hydrochloride
SMILESCOC(=O)[C@H](N)c1c(F)ccc(Cl)c1F.Cl
InChIInChI=1S/C9H8ClF2NO2.ClH/c1-15-9(14)8(13)6-5(11)3-2-4(10)7(6)12;/h2-3,8H,13H2,1H3;1H/t8-;/m1./s1
InChIKeyZLXAIQCIBZKAHB-DDWIOCJRSA-N
MW272.08 g/mol
LogP2.21
Rot. Bonds2

About methyl (2R)-2-amino-2-(3-chloro-2,6-difluorophenyl)acetate;hydrochloride

methyl (2R)-2-amino-2-(3-chloro-2,6-difluorophenyl)acetate;hydrochloride (PubChem CID 171228604) has the molecular formula C9H9Cl2F2NO2 and a molecular weight of 272.08 g/mol. Its IUPAC name is methyl (2R)-2-amino-2-(3-chloro-2,6-difluorophenyl)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2R)-2-amino-2-(3-chloro-2,6-difluorophenyl)acetate;hydrochloride
PubChem CID171228604
Molecular FormulaC9H9Cl2F2NO2
Molecular Weight272.08 g/mol
Exact Mass271.00
IUPAC Namemethyl (2R)-2-amino-2-(3-chloro-2,6-difluorophenyl)acetate;hydrochloride
SMILESCOC(=O)[C@H](N)c1c(F)ccc(Cl)c1F.Cl
InChIInChI=1S/C9H8ClF2NO2.ClH/c1-15-9(14)8(13)6-5(11)3-2-4(10)7(6)12;/h2-3,8H,13H2,1H3;1H/t8-;/m1./s1
InChIKeyZLXAIQCIBZKAHB-DDWIOCJRSA-N
XLogP2.21
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.08
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-amino-2-(3,6-dichloro-2-fluorophenyl)acetate
CID 131503024
methyl (2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)acetate
CID 131624648
methyl (2S)-2-amino-2-(6-chloro-2-fluoro-3-methylphenyl)acetate;hydrochloride
CID 171209172
methyl (2S)-2-amino-2-(6-chloro-3-fluoro-2-hydroxyphenyl)acetate
CID 131423206
methyl (2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)acetate;hydrochloride
CID 171209713
methyl (3R)-3-amino-3-(3-chloro-2,6-difluorophenyl)-2,2-dimethylpropanoate
CID 171249376
methyl (2R)-2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate;hydrochloride
CID 171230098
methyl 2-amino-2-(2,5-dichlorophenyl)acetate;hydrochloride
CID 162344729
ethyl (3S)-3-amino-3-(3-chloro-2,6-difluorophenyl)propanoate;hydrochloride
CID 171228607
methyl 2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate
CID 130143027
methyl (3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)propanoate;hydrochloride
CID 171251582
(1R)-1-(3-chloro-2,6-difluorophenyl)ethanamine
CID 130707834

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-2-(3-chloro-2,6-difluorophenyl)acetate;hydrochloride?
The IUPAC name of methyl (2R)-2-amino-2-(3-chloro-2,6-difluorophenyl)acetate;hydrochloride (CID 171228604) is methyl (2R)-2-amino-2-(3-chloro-2,6-difluorophenyl)acetate;hydrochloride.
What is the SMILES notation for methyl (2R)-2-amino-2-(3-chloro-2,6-difluorophenyl)acetate;hydrochloride?
The canonical SMILES for methyl (2R)-2-amino-2-(3-chloro-2,6-difluorophenyl)acetate;hydrochloride is COC(=O)[C@H](N)c1c(F)ccc(Cl)c1F.Cl.
What is the InChIKey of methyl (2R)-2-amino-2-(3-chloro-2,6-difluorophenyl)acetate;hydrochloride?
The InChIKey is ZLXAIQCIBZKAHB-DDWIOCJRSA-N. The full InChI is InChI=1S/C9H8ClF2NO2.ClH/c1-15-9(14)8(13)6-5(11)3-2-4(10)7(6)12;/h2-3,8H,13H2,1H3;1H/t8-;/m1./s1.
What are the key properties of methyl (2R)-2-amino-2-(3-chloro-2,6-difluorophenyl)acetate;hydrochloride?
methyl (2R)-2-amino-2-(3-chloro-2,6-difluorophenyl)acetate;hydrochloride has a molecular weight of 272.08 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-2-(3-chloro-2,6-difluorophenyl)acetate;hydrochloride is sourced from PubChem (CID 171228604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).