methyl 2-acetamido-3-(2,3,5,6-tetrafluorophenoxy)propanoate

C12H11F4NO4 — CID 103288839

IUPACmethyl 2-acetamido-3-(2,3,5,6-tetrafluorophenoxy)propanoate
SMILESCOC(=O)C(COc1c(F)c(F)cc(F)c1F)NC(C)=O
InChIInChI=1S/C12H11F4NO4/c1-5(18)17-8(12(19)20-2)4-21-11-9(15)6(13)3-7(14)10(11)16/h3,8H,4H2,1-2H3,(H,17,18)
InChIKeyJJRSZWKIVQQFRP-UHFFFAOYSA-N
MW309.22 g/mol
LogP1.30
Rot. Bonds5

About methyl 2-acetamido-3-(2,3,5,6-tetrafluorophenoxy)propanoate

methyl 2-acetamido-3-(2,3,5,6-tetrafluorophenoxy)propanoate (PubChem CID 103288839) has the molecular formula C12H11F4NO4 and a molecular weight of 309.22 g/mol. Its IUPAC name is methyl 2-acetamido-3-(2,3,5,6-tetrafluorophenoxy)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(2,3,5,6-tetrafluorophenoxy)propanoate
PubChem CID103288839
Molecular FormulaC12H11F4NO4
Molecular Weight309.22 g/mol
Exact Mass309.06
IUPAC Namemethyl 2-acetamido-3-(2,3,5,6-tetrafluorophenoxy)propanoate
SMILESCOC(=O)C(COc1c(F)c(F)cc(F)c1F)NC(C)=O
InChIInChI=1S/C12H11F4NO4/c1-5(18)17-8(12(19)20-2)4-21-11-9(15)6(13)3-7(14)10(11)16/h3,8H,4H2,1-2H3,(H,17,18)
InChIKeyJJRSZWKIVQQFRP-UHFFFAOYSA-N
XLogP1.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(propylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate
CID 103289999
methyl 2-acetamido-3-(2,3-difluorophenoxy)propanoate
CID 65443788
methyl 2-acetamido-3-(2,6-dimethylphenoxy)propanoate
CID 65441985
methyl 2-acetamido-3-(4-methylphenoxy)propanoate
CID 65444167
ethyl 2-(ethylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate
CID 103290033
methyl 2-acetamido-3-(2-carbamoyl-3-fluorophenoxy)propanoate
CID 65441606
methyl 2-acetamido-3-(3-propan-2-ylphenoxy)propanoate
CID 65442173
methyl 2-acetamido-3-(2-methoxyphenoxy)propanoate
CID 65442964
methyl (2S)-2-acetamido-3-(2,4-difluorophenyl)propanoate
CID 54100440
methyl 2-acetamido-3-(4-nitrophenoxy)propanoate
CID 65441583
methyl 2-acetamido-3-acetyloxypropanoate
CID 538243
methyl 4-hydroxy-3-methyl-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 145399399

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(2,3,5,6-tetrafluorophenoxy)propanoate?
The IUPAC name of methyl 2-acetamido-3-(2,3,5,6-tetrafluorophenoxy)propanoate (CID 103288839) is methyl 2-acetamido-3-(2,3,5,6-tetrafluorophenoxy)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(2,3,5,6-tetrafluorophenoxy)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(2,3,5,6-tetrafluorophenoxy)propanoate is COC(=O)C(COc1c(F)c(F)cc(F)c1F)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(2,3,5,6-tetrafluorophenoxy)propanoate?
The InChIKey is JJRSZWKIVQQFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO4/c1-5(18)17-8(12(19)20-2)4-21-11-9(15)6(13)3-7(14)10(11)16/h3,8H,4H2,1-2H3,(H,17,18).
What are the key properties of methyl 2-acetamido-3-(2,3,5,6-tetrafluorophenoxy)propanoate?
methyl 2-acetamido-3-(2,3,5,6-tetrafluorophenoxy)propanoate has a molecular weight of 309.22 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(2,3,5,6-tetrafluorophenoxy)propanoate is sourced from PubChem (CID 103288839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).