propyl 3-(2,2-dimethylpropanoylamino)benzoate

C15H21NO3 — CID 2789634

IUPACpropyl 3-(2,2-dimethylpropanoylamino)benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C15H21NO3/c1-5-9-19-13(17)11-7-6-8-12(10-11)16-14(18)15(2,3)4/h6-8,10H,5,9H2,1-4H3,(H,16,18)
InChIKeyPARZZEMXIWETSF-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.24
Rot. Bonds4

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

propyl 3-(2,2-dimethylpropanoylamino)benzoate (PubChem CID 2789634) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is propyl 3-(2,2-dimethylpropanoylamino)benzoate.

Molecular Properties

Compound Namepropyl 3-(2,2-dimethylpropanoylamino)benzoate
PubChem CID2789634
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namepropyl 3-(2,2-dimethylpropanoylamino)benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C15H21NO3/c1-5-9-19-13(17)11-7-6-8-12(10-11)16-14(18)15(2,3)4/h6-8,10H,5,9H2,1-4H3,(H,16,18)
InChIKeyPARZZEMXIWETSF-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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Frequently Asked Questions

What is the IUPAC name of propyl 3-(2,2-dimethylpropanoylamino)benzoate?
The IUPAC name of propyl 3-(2,2-dimethylpropanoylamino)benzoate (CID 2789634) is propyl 3-(2,2-dimethylpropanoylamino)benzoate.
What is the SMILES notation for propyl 3-(2,2-dimethylpropanoylamino)benzoate?
The canonical SMILES for propyl 3-(2,2-dimethylpropanoylamino)benzoate is CCCOC(=O)c1cccc(NC(=O)C(C)(C)C)c1.
What is the InChIKey of propyl 3-(2,2-dimethylpropanoylamino)benzoate?
The InChIKey is PARZZEMXIWETSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-5-9-19-13(17)11-7-6-8-12(10-11)16-14(18)15(2,3)4/h6-8,10H,5,9H2,1-4H3,(H,16,18).
What are the key properties of propyl 3-(2,2-dimethylpropanoylamino)benzoate?
propyl 3-(2,2-dimethylpropanoylamino)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 propyl 3-(2,2-dimethylpropanoylamino)benzoate is sourced from PubChem (CID 2789634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).