ethyl 3-(2-methylpropanoylamino)benzoate

C13H17NO3 — CID 836905

IUPACethyl 3-(2-methylpropanoylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C(C)C)c1
InChIInChI=1S/C13H17NO3/c1-4-17-13(16)10-6-5-7-11(8-10)14-12(15)9(2)3/h5-9H,4H2,1-3H3,(H,14,15)
InChIKeyXYHNTQIRBVSNQT-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.46
Rot. Bonds4

About ethyl 3-(2-methylpropanoylamino)benzoate

ethyl 3-(2-methylpropanoylamino)benzoate (PubChem CID 836905) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl 3-(2-methylpropanoylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(2-methylpropanoylamino)benzoate
PubChem CID836905
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl 3-(2-methylpropanoylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C(C)C)c1
InChIInChI=1S/C13H17NO3/c1-4-17-13(16)10-6-5-7-11(8-10)14-12(15)9(2)3/h5-9H,4H2,1-3H3,(H,14,15)
InChIKeyXYHNTQIRBVSNQT-UHFFFAOYSA-N
XLogP2.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255
ethyl 3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]benzoate
CID 103929675
ethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate
CID 670808
ethyl 3-(2-phenylpropanoylamino)benzoate
CID 54084497
ethyl 3-acetamidobenzoate
CID 700589
ethyl 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoate
CID 4661420
ethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate
CID 2788090
ethyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 47221039
(4-chlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate
CID 2462278
ethyl 3-[(4-propan-2-ylbenzoyl)amino]benzoate
CID 1406449
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
ethyl 3-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 95078439

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylpropanoylamino)benzoate?
The IUPAC name of ethyl 3-(2-methylpropanoylamino)benzoate (CID 836905) is ethyl 3-(2-methylpropanoylamino)benzoate.
What is the SMILES notation for ethyl 3-(2-methylpropanoylamino)benzoate?
The canonical SMILES for ethyl 3-(2-methylpropanoylamino)benzoate is CCOC(=O)c1cccc(NC(=O)C(C)C)c1.
What is the InChIKey of ethyl 3-(2-methylpropanoylamino)benzoate?
The InChIKey is XYHNTQIRBVSNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-17-13(16)10-6-5-7-11(8-10)14-12(15)9(2)3/h5-9H,4H2,1-3H3,(H,14,15).
What are the key properties of ethyl 3-(2-methylpropanoylamino)benzoate?
ethyl 3-(2-methylpropanoylamino)benzoate has a molecular weight of 235.28 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methylpropanoylamino)benzoate is sourced from PubChem (CID 836905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).