methyl 2-(2,2-dimethylpropanoylamino)benzoate

C13H17NO3 — CID 546733

IUPACmethyl 2-(2,2-dimethylpropanoylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)(C)C
InChIInChI=1S/C13H17NO3/c1-13(2,3)12(16)14-10-8-6-5-7-9(10)11(15)17-4/h5-8H,1-4H3,(H,14,16)
InChIKeyTWDCYCSGTBPHFH-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.46
Rot. Bonds2

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

methyl 2-(2,2-dimethylpropanoylamino)benzoate (PubChem CID 546733) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 2-(2,2-dimethylpropanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethylpropanoylamino)benzoate
PubChem CID546733
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 2-(2,2-dimethylpropanoylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)(C)C
InChIInChI=1S/C13H17NO3/c1-13(2,3)12(16)14-10-8-6-5-7-9(10)11(15)17-4/h5-8H,1-4H3,(H,14,16)
InChIKeyTWDCYCSGTBPHFH-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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Related Compounds

methyl 2-(2,2-dichloropropanoylamino)benzoate
CID 10660048
methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate
CID 23520841
methyl 2-[[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propanoyl]amino]benzoate
CID 108957317
methyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969825
methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]benzoate
CID 888208
N-[2-(hydrazinecarbonyl)phenyl]-2,2-dimethylpropanamide
CID 117063512
methyl 2-[(2-methylpropan-2-yl)oxycarbamoylamino]benzoate
CID 87422659
methyl 2-[[3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108967901
methyl 2-(2-oxopropanoylamino)benzoate
CID 82127719
methyl 2-[(2-amino-3,3-dimethylbutanoyl)amino]benzoate
CID 76893535
methyl 2-[[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108967382
methyl 2-[(2,2-dimethyl-3-morpholin-4-yl-3-oxopropanoyl)amino]benzoate
CID 108959939

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethylpropanoylamino)benzoate?
The IUPAC name of methyl 2-(2,2-dimethylpropanoylamino)benzoate (CID 546733) is methyl 2-(2,2-dimethylpropanoylamino)benzoate.
What is the SMILES notation for methyl 2-(2,2-dimethylpropanoylamino)benzoate?
The canonical SMILES for methyl 2-(2,2-dimethylpropanoylamino)benzoate is COC(=O)c1ccccc1NC(=O)C(C)(C)C.
What is the InChIKey of methyl 2-(2,2-dimethylpropanoylamino)benzoate?
The InChIKey is TWDCYCSGTBPHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,3)12(16)14-10-8-6-5-7-9(10)11(15)17-4/h5-8H,1-4H3,(H,14,16).
What are the key properties of methyl 2-(2,2-dimethylpropanoylamino)benzoate?
methyl 2-(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 2-(2,2-dimethylpropanoylamino)benzoate is sourced from PubChem (CID 546733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).