tert-butyl 2-(3-fluoro-5-methylanilino)propanoate

C14H20FNO2 — CID 79054844

IUPACtert-butyl 2-(3-fluoro-5-methylanilino)propanoate
SMILESCc1cc(F)cc(NC(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H20FNO2/c1-9-6-11(15)8-12(7-9)16-10(2)13(17)18-14(3,4)5/h6-8,10,16H,1-5H3
InChIKeyWGKLLSCRXAJJEF-UHFFFAOYSA-N
MW253.32 g/mol
LogP3.28
Rot. Bonds3

About tert-butyl 2-(3-fluoro-5-methylanilino)propanoate

tert-butyl 2-(3-fluoro-5-methylanilino)propanoate (PubChem CID 79054844) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is tert-butyl 2-(3-fluoro-5-methylanilino)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-fluoro-5-methylanilino)propanoate
PubChem CID79054844
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Nametert-butyl 2-(3-fluoro-5-methylanilino)propanoate
SMILESCc1cc(F)cc(NC(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H20FNO2/c1-9-6-11(15)8-12(7-9)16-10(2)13(17)18-14(3,4)5/h6-8,10,16H,1-5H3
InChIKeyWGKLLSCRXAJJEF-UHFFFAOYSA-N
XLogP3.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-fluoro-5-methylanilino)propanoate?
The IUPAC name of tert-butyl 2-(3-fluoro-5-methylanilino)propanoate (CID 79054844) is tert-butyl 2-(3-fluoro-5-methylanilino)propanoate.
What is the SMILES notation for tert-butyl 2-(3-fluoro-5-methylanilino)propanoate?
The canonical SMILES for tert-butyl 2-(3-fluoro-5-methylanilino)propanoate is Cc1cc(F)cc(NC(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-(3-fluoro-5-methylanilino)propanoate?
The InChIKey is WGKLLSCRXAJJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-9-6-11(15)8-12(7-9)16-10(2)13(17)18-14(3,4)5/h6-8,10,16H,1-5H3.
What are the key properties of tert-butyl 2-(3-fluoro-5-methylanilino)propanoate?
tert-butyl 2-(3-fluoro-5-methylanilino)propanoate has a molecular weight of 253.32 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-fluoro-5-methylanilino)propanoate is sourced from PubChem (CID 79054844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).