ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate

C16H20N2O5 — CID 2870693

IUPACethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C16H20N2O5/c1-2-22-16(21)11-5-7-12(8-6-11)18-15(20)14(19)17-10-13-4-3-9-23-13/h5-8,13H,2-4,9-10H2,1H3,(H,17,19)(H,18,20)
InChIKeySUCQSXWPODNDSJ-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.10
Rot. Bonds5

About ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate

ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate (PubChem CID 2870693) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate
PubChem CID2870693
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Nameethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C16H20N2O5/c1-2-22-16(21)11-5-7-12(8-6-11)18-15(20)14(19)17-10-13-4-3-9-23-13/h5-8,13H,2-4,9-10H2,1H3,(H,17,19)(H,18,20)
InChIKeySUCQSXWPODNDSJ-UHFFFAOYSA-N
XLogP1.10
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate (CID 2870693) is ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=O)NCC2CCCO2)cc1.
What is the InChIKey of ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate?
The InChIKey is SUCQSXWPODNDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-2-22-16(21)11-5-7-12(8-6-11)18-15(20)14(19)17-10-13-4-3-9-23-13/h5-8,13H,2-4,9-10H2,1H3,(H,17,19)(H,18,20).
What are the key properties of ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate?
ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate has a molecular weight of 320.35 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate is sourced from PubChem (CID 2870693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).