methyl 3-(2,2-dimethylpropanoylamino)benzoate

C13H17NO3 — CID 2806328

IUPACmethyl 3-(2,2-dimethylpropanoylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C13H17NO3/c1-13(2,3)12(16)14-10-7-5-6-9(8-10)11(15)17-4/h5-8H,1-4H3,(H,14,16)
InChIKeyOFPQATZPMZQELJ-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.46
Rot. Bonds2

About methyl 3-(2,2-dimethylpropanoylamino)benzoate

methyl 3-(2,2-dimethylpropanoylamino)benzoate (PubChem CID 2806328) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 3-(2,2-dimethylpropanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(2,2-dimethylpropanoylamino)benzoate
PubChem CID2806328
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 3-(2,2-dimethylpropanoylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C13H17NO3/c1-13(2,3)12(16)14-10-7-5-6-9(8-10)11(15)17-4/h5-8H,1-4H3,(H,14,16)
InChIKeyOFPQATZPMZQELJ-UHFFFAOYSA-N
XLogP2.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-dimethylpropanoylamino)benzoate?
The IUPAC name of methyl 3-(2,2-dimethylpropanoylamino)benzoate (CID 2806328) is methyl 3-(2,2-dimethylpropanoylamino)benzoate.
What is the SMILES notation for methyl 3-(2,2-dimethylpropanoylamino)benzoate?
The canonical SMILES for methyl 3-(2,2-dimethylpropanoylamino)benzoate is COC(=O)c1cccc(NC(=O)C(C)(C)C)c1.
What is the InChIKey of methyl 3-(2,2-dimethylpropanoylamino)benzoate?
The InChIKey is OFPQATZPMZQELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,3)12(16)14-10-7-5-6-9(8-10)11(15)17-4/h5-8H,1-4H3,(H,14,16).
What are the key properties of methyl 3-(2,2-dimethylpropanoylamino)benzoate?
methyl 3-(2,2-dimethylpropanoylamino)benzoate has a molecular weight of 235.28 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-dimethylpropanoylamino)benzoate is sourced from PubChem (CID 2806328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).