methyl 2-[4-(tert-butylcarbamoyl)-3-fluoroanilino]-2-methylpropanoate

C16H23FN2O3 — CID 66732832

IUPACmethyl 2-[4-(tert-butylcarbamoyl)-3-fluoroanilino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Nc1ccc(C(=O)NC(C)(C)C)c(F)c1
InChIInChI=1S/C16H23FN2O3/c1-15(2,3)19-13(20)11-8-7-10(9-12(11)17)18-16(4,5)14(21)22-6/h7-9,18H,1-6H3,(H,19,20)
InChIKeySGINGGVQGPOCON-UHFFFAOYSA-N
MW310.37 g/mol
LogP2.72
Rot. Bonds4

About methyl 2-[4-(tert-butylcarbamoyl)-3-fluoroanilino]-2-methylpropanoate

methyl 2-[4-(tert-butylcarbamoyl)-3-fluoroanilino]-2-methylpropanoate (PubChem CID 66732832) has the molecular formula C16H23FN2O3 and a molecular weight of 310.37 g/mol. Its IUPAC name is methyl 2-[4-(tert-butylcarbamoyl)-3-fluoroanilino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-(tert-butylcarbamoyl)-3-fluoroanilino]-2-methylpropanoate
PubChem CID66732832
Molecular FormulaC16H23FN2O3
Molecular Weight310.37 g/mol
Exact Mass310.17
IUPAC Namemethyl 2-[4-(tert-butylcarbamoyl)-3-fluoroanilino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Nc1ccc(C(=O)NC(C)(C)C)c(F)c1
InChIInChI=1S/C16H23FN2O3/c1-15(2,3)19-13(20)11-8-7-10(9-12(11)17)18-16(4,5)14(21)22-6/h7-9,18H,1-6H3,(H,19,20)
InChIKeySGINGGVQGPOCON-UHFFFAOYSA-N
XLogP2.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(tert-butylcarbamoyl)-3-fluoroanilino]-2-methylpropanoate?
The IUPAC name of methyl 2-[4-(tert-butylcarbamoyl)-3-fluoroanilino]-2-methylpropanoate (CID 66732832) is methyl 2-[4-(tert-butylcarbamoyl)-3-fluoroanilino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-(tert-butylcarbamoyl)-3-fluoroanilino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-(tert-butylcarbamoyl)-3-fluoroanilino]-2-methylpropanoate is COC(=O)C(C)(C)Nc1ccc(C(=O)NC(C)(C)C)c(F)c1.
What is the InChIKey of methyl 2-[4-(tert-butylcarbamoyl)-3-fluoroanilino]-2-methylpropanoate?
The InChIKey is SGINGGVQGPOCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3/c1-15(2,3)19-13(20)11-8-7-10(9-12(11)17)18-16(4,5)14(21)22-6/h7-9,18H,1-6H3,(H,19,20).
What are the key properties of methyl 2-[4-(tert-butylcarbamoyl)-3-fluoroanilino]-2-methylpropanoate?
methyl 2-[4-(tert-butylcarbamoyl)-3-fluoroanilino]-2-methylpropanoate has a molecular weight of 310.37 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(tert-butylcarbamoyl)-3-fluoroanilino]-2-methylpropanoate is sourced from PubChem (CID 66732832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).