methyl (3R)-3-amino-3-(3-chloro-2,6-difluorophenyl)-2,2-dimethylpropanoate

C12H14ClF2NO2 — CID 171249376

IUPACmethyl (3R)-3-amino-3-(3-chloro-2,6-difluorophenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1c(F)ccc(Cl)c1F
InChIInChI=1S/C12H14ClF2NO2/c1-12(2,11(17)18-3)10(16)8-7(14)5-4-6(13)9(8)15/h4-5,10H,16H2,1-3H3/t10-/m0/s1
InChIKeyMBMLNKLICVFLHW-JTQLQIEISA-N
MW277.70 g/mol
LogP2.82
Rot. Bonds3

About methyl (3R)-3-amino-3-(3-chloro-2,6-difluorophenyl)-2,2-dimethylpropanoate

methyl (3R)-3-amino-3-(3-chloro-2,6-difluorophenyl)-2,2-dimethylpropanoate (PubChem CID 171249376) has the molecular formula C12H14ClF2NO2 and a molecular weight of 277.70 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(3-chloro-2,6-difluorophenyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(3-chloro-2,6-difluorophenyl)-2,2-dimethylpropanoate
PubChem CID171249376
Molecular FormulaC12H14ClF2NO2
Molecular Weight277.70 g/mol
Exact Mass277.07
IUPAC Namemethyl (3R)-3-amino-3-(3-chloro-2,6-difluorophenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1c(F)ccc(Cl)c1F
InChIInChI=1S/C12H14ClF2NO2/c1-12(2,11(17)18-3)10(16)8-7(14)5-4-6(13)9(8)15/h4-5,10H,16H2,1-3H3/t10-/m0/s1
InChIKeyMBMLNKLICVFLHW-JTQLQIEISA-N
XLogP2.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.70
LogP ≤ 52.82
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 (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244851
methyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171240640
methyl (3R)-3-amino-3-(3-bromo-6-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171256838
methyl (3S)-3-amino-3-(3-bromo-6-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171253494
methyl (2R)-2-amino-2-(3-chloro-2,6-difluorophenyl)acetate;hydrochloride
CID 171228604
ethyl (3S)-3-amino-3-(3-chloro-2,6-difluorophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171249379
methyl (3S)-3-amino-3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoate
CID 171241005
methyl (3R)-3-amino-3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoate
CID 171247724
methyl (3R)-3-amino-3-(6-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171256370
methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate
CID 116940287
methyl (3S)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171239785
methyl (3R)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171246499

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(3-chloro-2,6-difluorophenyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl (3R)-3-amino-3-(3-chloro-2,6-difluorophenyl)-2,2-dimethylpropanoate (CID 171249376) is methyl (3R)-3-amino-3-(3-chloro-2,6-difluorophenyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-(3-chloro-2,6-difluorophenyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3R)-3-amino-3-(3-chloro-2,6-difluorophenyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@@H](N)c1c(F)ccc(Cl)c1F.
What is the InChIKey of methyl (3R)-3-amino-3-(3-chloro-2,6-difluorophenyl)-2,2-dimethylpropanoate?
The InChIKey is MBMLNKLICVFLHW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14ClF2NO2/c1-12(2,11(17)18-3)10(16)8-7(14)5-4-6(13)9(8)15/h4-5,10H,16H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl (3R)-3-amino-3-(3-chloro-2,6-difluorophenyl)-2,2-dimethylpropanoate?
methyl (3R)-3-amino-3-(3-chloro-2,6-difluorophenyl)-2,2-dimethylpropanoate has a molecular weight of 277.70 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(3-chloro-2,6-difluorophenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 171249376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).