ethyl 2-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzoate

C17H23NO5 — CID 2348289

IUPACethyl 2-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)CC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-5-22-16(21)12-8-6-7-9-13(12)18-14(19)11-23-15(20)10-17(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,18,19)
InChIKeyQOMGRUHIEGAJMH-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.78
Rot. Bonds6

About ethyl 2-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzoate

ethyl 2-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzoate (PubChem CID 2348289) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is ethyl 2-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzoate
PubChem CID2348289
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Nameethyl 2-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)CC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-5-22-16(21)12-8-6-7-9-13(12)18-14(19)11-23-15(20)10-17(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,18,19)
InChIKeyQOMGRUHIEGAJMH-UHFFFAOYSA-N
XLogP2.78
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 2-[[2-[2-(4-fluorophenoxy)acetyl]oxyacetyl]amino]benzoate
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ethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]benzoate
CID 2556380
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzoate (CID 2348289) is ethyl 2-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)COC(=O)CC(C)(C)C.
What is the InChIKey of ethyl 2-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzoate?
The InChIKey is QOMGRUHIEGAJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-5-22-16(21)12-8-6-7-9-13(12)18-14(19)11-23-15(20)10-17(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,18,19).
What are the key properties of ethyl 2-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzoate?
ethyl 2-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzoate has a molecular weight of 321.37 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzoate is sourced from PubChem (CID 2348289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).