diethylcarbamoyl 3-(1,3-oxazol-2-yl)benzoate

C15H16N2O4 — CID 91105777

IUPACdiethylcarbamoyl 3-(1,3-oxazol-2-yl)benzoate
SMILESCCN(CC)C(=O)OC(=O)c1cccc(-c2ncco2)c1
InChIInChI=1S/C15H16N2O4/c1-3-17(4-2)15(19)21-14(18)12-7-5-6-11(10-12)13-16-8-9-20-13/h5-10H,3-4H2,1-2H3
InChIKeyICNHAMJBWFUPFU-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.96
Rot. Bonds4

About diethylcarbamoyl 3-(1,3-oxazol-2-yl)benzoate

diethylcarbamoyl 3-(1,3-oxazol-2-yl)benzoate (PubChem CID 91105777) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is diethylcarbamoyl 3-(1,3-oxazol-2-yl)benzoate.

Molecular Properties

Compound Namediethylcarbamoyl 3-(1,3-oxazol-2-yl)benzoate
PubChem CID91105777
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Namediethylcarbamoyl 3-(1,3-oxazol-2-yl)benzoate
SMILESCCN(CC)C(=O)OC(=O)c1cccc(-c2ncco2)c1
InChIInChI=1S/C15H16N2O4/c1-3-17(4-2)15(19)21-14(18)12-7-5-6-11(10-12)13-16-8-9-20-13/h5-10H,3-4H2,1-2H3
InChIKeyICNHAMJBWFUPFU-UHFFFAOYSA-N
XLogP2.96
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethylcarbamoyl 3-(1,3-oxazol-2-yl)benzoate?
The IUPAC name of diethylcarbamoyl 3-(1,3-oxazol-2-yl)benzoate (CID 91105777) is diethylcarbamoyl 3-(1,3-oxazol-2-yl)benzoate.
What is the SMILES notation for diethylcarbamoyl 3-(1,3-oxazol-2-yl)benzoate?
The canonical SMILES for diethylcarbamoyl 3-(1,3-oxazol-2-yl)benzoate is CCN(CC)C(=O)OC(=O)c1cccc(-c2ncco2)c1.
What is the InChIKey of diethylcarbamoyl 3-(1,3-oxazol-2-yl)benzoate?
The InChIKey is ICNHAMJBWFUPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-3-17(4-2)15(19)21-14(18)12-7-5-6-11(10-12)13-16-8-9-20-13/h5-10H,3-4H2,1-2H3.
What are the key properties of diethylcarbamoyl 3-(1,3-oxazol-2-yl)benzoate?
diethylcarbamoyl 3-(1,3-oxazol-2-yl)benzoate has a molecular weight of 288.30 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethylcarbamoyl 3-(1,3-oxazol-2-yl)benzoate is sourced from PubChem (CID 91105777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).