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

C17H22N2O5 — CID 3122904

IUPACpropyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C17H22N2O5/c1-2-9-24-17(22)12-5-7-13(8-6-12)19-16(21)15(20)18-11-14-4-3-10-23-14/h5-8,14H,2-4,9-11H2,1H3,(H,18,20)(H,19,21)
InChIKeyWMDGBPIDQBFOTA-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.49
Rot. Bonds6

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

propyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate (PubChem CID 3122904) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is propyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate
PubChem CID3122904
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Namepropyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C17H22N2O5/c1-2-9-24-17(22)12-5-7-13(8-6-12)19-16(21)15(20)18-11-14-4-3-10-23-14/h5-8,14H,2-4,9-11H2,1H3,(H,18,20)(H,19,21)
InChIKeyWMDGBPIDQBFOTA-UHFFFAOYSA-N
XLogP1.49
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.49
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 propyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate (CID 3122904) is propyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)C(=O)NCC2CCCO2)cc1.
What is the InChIKey of propyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate?
The InChIKey is WMDGBPIDQBFOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-2-9-24-17(22)12-5-7-13(8-6-12)19-16(21)15(20)18-11-14-4-3-10-23-14/h5-8,14H,2-4,9-11H2,1H3,(H,18,20)(H,19,21).
What are the key properties of propyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate?
propyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate has a molecular weight of 334.37 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]benzoate is sourced from PubChem (CID 3122904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).