methyl 2-acetamido-3-(3-fluoro-N-methylanilino)propanoate

C13H17FN2O3 — CID 65473627

IUPACmethyl 2-acetamido-3-(3-fluoro-N-methylanilino)propanoate
SMILESCOC(=O)C(CN(C)c1cccc(F)c1)NC(C)=O
InChIInChI=1S/C13H17FN2O3/c1-9(17)15-12(13(18)19-3)8-16(2)11-6-4-5-10(14)7-11/h4-7,12H,8H2,1-3H3,(H,15,17)
InChIKeyLMTJEXMCTAUNFG-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.94
Rot. Bonds5

About methyl 2-acetamido-3-(3-fluoro-N-methylanilino)propanoate

methyl 2-acetamido-3-(3-fluoro-N-methylanilino)propanoate (PubChem CID 65473627) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is methyl 2-acetamido-3-(3-fluoro-N-methylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(3-fluoro-N-methylanilino)propanoate
PubChem CID65473627
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Namemethyl 2-acetamido-3-(3-fluoro-N-methylanilino)propanoate
SMILESCOC(=O)C(CN(C)c1cccc(F)c1)NC(C)=O
InChIInChI=1S/C13H17FN2O3/c1-9(17)15-12(13(18)19-3)8-16(2)11-6-4-5-10(14)7-11/h4-7,12H,8H2,1-3H3,(H,15,17)
InChIKeyLMTJEXMCTAUNFG-UHFFFAOYSA-N
XLogP0.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(3-fluoro-N-methylanilino)propanoate?
The IUPAC name of methyl 2-acetamido-3-(3-fluoro-N-methylanilino)propanoate (CID 65473627) is methyl 2-acetamido-3-(3-fluoro-N-methylanilino)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(3-fluoro-N-methylanilino)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(3-fluoro-N-methylanilino)propanoate is COC(=O)C(CN(C)c1cccc(F)c1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(3-fluoro-N-methylanilino)propanoate?
The InChIKey is LMTJEXMCTAUNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-9(17)15-12(13(18)19-3)8-16(2)11-6-4-5-10(14)7-11/h4-7,12H,8H2,1-3H3,(H,15,17).
What are the key properties of methyl 2-acetamido-3-(3-fluoro-N-methylanilino)propanoate?
methyl 2-acetamido-3-(3-fluoro-N-methylanilino)propanoate has a molecular weight of 268.29 g/mol, XLogP of 0.94, 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-(3-fluoro-N-methylanilino)propanoate is sourced from PubChem (CID 65473627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).