ethyl 4-(3,3-dimethylbutanoylamino)benzoate

C15H21NO3 — CID 4629358

IUPACethyl 4-(3,3-dimethylbutanoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC(C)(C)C)cc1
InChIInChI=1S/C15H21NO3/c1-5-19-14(18)11-6-8-12(9-7-11)16-13(17)10-15(2,3)4/h6-9H,5,10H2,1-4H3,(H,16,17)
InChIKeyAQMWDOAWQGELPW-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.24
Rot. Bonds4

About ethyl 4-(3,3-dimethylbutanoylamino)benzoate

ethyl 4-(3,3-dimethylbutanoylamino)benzoate (PubChem CID 4629358) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is ethyl 4-(3,3-dimethylbutanoylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(3,3-dimethylbutanoylamino)benzoate
PubChem CID4629358
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nameethyl 4-(3,3-dimethylbutanoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC(C)(C)C)cc1
InChIInChI=1S/C15H21NO3/c1-5-19-14(18)11-6-8-12(9-7-11)16-13(17)10-15(2,3)4/h6-9H,5,10H2,1-4H3,(H,16,17)
InChIKeyAQMWDOAWQGELPW-UHFFFAOYSA-N
XLogP3.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate
CID 19189202
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
ethyl 4-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoate
CID 18907297
ethyl 4-(5-hydroxypentanoylamino)benzoate
CID 79199550
ethyl 4-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 113000796
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate
CID 43623852
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
ethyl 4-(3-methoxypropanoylamino)benzoate
CID 62590057
ethyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 3274519
butyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 23094983
ethyl 4-(icosanoylamino)benzoate
CID 4522300

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,3-dimethylbutanoylamino)benzoate?
The IUPAC name of ethyl 4-(3,3-dimethylbutanoylamino)benzoate (CID 4629358) is ethyl 4-(3,3-dimethylbutanoylamino)benzoate.
What is the SMILES notation for ethyl 4-(3,3-dimethylbutanoylamino)benzoate?
The canonical SMILES for ethyl 4-(3,3-dimethylbutanoylamino)benzoate is CCOC(=O)c1ccc(NC(=O)CC(C)(C)C)cc1.
What is the InChIKey of ethyl 4-(3,3-dimethylbutanoylamino)benzoate?
The InChIKey is AQMWDOAWQGELPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-5-19-14(18)11-6-8-12(9-7-11)16-13(17)10-15(2,3)4/h6-9H,5,10H2,1-4H3,(H,16,17).
What are the key properties of ethyl 4-(3,3-dimethylbutanoylamino)benzoate?
ethyl 4-(3,3-dimethylbutanoylamino)benzoate has a molecular weight of 263.34 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,3-dimethylbutanoylamino)benzoate is sourced from PubChem (CID 4629358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).