methyl (2R)-2-acetamido-2-(2,5-difluorophenyl)propanoate

C12H13F2NO3 — CID 52873787

IUPACmethyl (2R)-2-acetamido-2-(2,5-difluorophenyl)propanoate
SMILESCOC(=O)[C@](C)(NC(C)=O)c1cc(F)ccc1F
InChIInChI=1S/C12H13F2NO3/c1-7(16)15-12(2,11(17)18-3)9-6-8(13)4-5-10(9)14/h4-6H,1-3H3,(H,15,16)/t12-/m1/s1
InChIKeyYYYAGFOZOCWTBK-GFCCVEGCSA-N
MW257.24 g/mol
LogP1.49
Rot. Bonds3

About methyl (2R)-2-acetamido-2-(2,5-difluorophenyl)propanoate

methyl (2R)-2-acetamido-2-(2,5-difluorophenyl)propanoate (PubChem CID 52873787) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-2-(2,5-difluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-2-(2,5-difluorophenyl)propanoate
PubChem CID52873787
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Namemethyl (2R)-2-acetamido-2-(2,5-difluorophenyl)propanoate
SMILESCOC(=O)[C@](C)(NC(C)=O)c1cc(F)ccc1F
InChIInChI=1S/C12H13F2NO3/c1-7(16)15-12(2,11(17)18-3)9-6-8(13)4-5-10(9)14/h4-6H,1-3H3,(H,15,16)/t12-/m1/s1
InChIKeyYYYAGFOZOCWTBK-GFCCVEGCSA-N
XLogP1.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-2-(2,5-difluorophenyl)propanoate
CID 95278682
methyl 2-(2,4-difluorophenyl)-2-(methylamino)propanoate
CID 60787394
methyl (2S)-2-[(3-chloro-1-methylindole-2-carbonyl)amino]-2-(2,5-difluorophenyl)propanoate
CID 95154190
methyl (2S)-2-[(2-chloro-3-pyridinyl)methylamino]-2-(2,5-difluorophenyl)propanoate
CID 95249859
methyl (2R)-2-[(4-cyanophenyl)methylamino]-2-(2,5-difluorophenyl)propanoate
CID 95148207
2-(2,5-difluorophenyl)-2-formamidopropanoic acid
CID 63687449
methyl (2S)-2-(2,5-difluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoate
CID 95274624
methyl 2-(3-fluorophenyl)-2-hydrazinylpropanoate
CID 146310495
2-(2,5-difluorophenyl)-3,3-dimethylbutan-2-ol
CID 115401141
ethyl 2-(cyclopentylamino)-2-(2,5-difluorophenyl)propanoate
CID 60997342
2-[2-(2,5-difluorophenyl)propan-2-yl]-1,4-difluorobenzene
CID 90465421
2-(2,5-difluorophenyl)-N',2-dimethylpropanehydrazide
CID 116847169

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-2-(2,5-difluorophenyl)propanoate?
The IUPAC name of methyl (2R)-2-acetamido-2-(2,5-difluorophenyl)propanoate (CID 52873787) is methyl (2R)-2-acetamido-2-(2,5-difluorophenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-2-(2,5-difluorophenyl)propanoate?
The canonical SMILES for methyl (2R)-2-acetamido-2-(2,5-difluorophenyl)propanoate is COC(=O)[C@](C)(NC(C)=O)c1cc(F)ccc1F.
What is the InChIKey of methyl (2R)-2-acetamido-2-(2,5-difluorophenyl)propanoate?
The InChIKey is YYYAGFOZOCWTBK-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-7(16)15-12(2,11(17)18-3)9-6-8(13)4-5-10(9)14/h4-6H,1-3H3,(H,15,16)/t12-/m1/s1.
What are the key properties of methyl (2R)-2-acetamido-2-(2,5-difluorophenyl)propanoate?
methyl (2R)-2-acetamido-2-(2,5-difluorophenyl)propanoate has a molecular weight of 257.24 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-2-(2,5-difluorophenyl)propanoate is sourced from PubChem (CID 52873787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).