ethyl 5-benzyl-4H-1,2-oxazole-5-carboxylate

C13H15NO3 — CID 142637042

IUPACethyl 5-benzyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CC=NO1
InChIInChI=1S/C13H15NO3/c1-2-16-12(15)13(8-9-14-17-13)10-11-6-4-3-5-7-11/h3-7,9H,2,8,10H2,1H3
InChIKeyNVDYBUKAGSVRPF-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.94
Rot. Bonds4

About ethyl 5-benzyl-4H-1,2-oxazole-5-carboxylate

ethyl 5-benzyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 142637042) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 5-benzyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-4H-1,2-oxazole-5-carboxylate
PubChem CID142637042
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 5-benzyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CC=NO1
InChIInChI=1S/C13H15NO3/c1-2-16-12(15)13(8-9-14-17-13)10-11-6-4-3-5-7-11/h3-7,9H,2,8,10H2,1H3
InChIKeyNVDYBUKAGSVRPF-UHFFFAOYSA-N
XLogP1.94
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 3-(aminomethyl)-5-[(4-chlorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 5-benzyl-4H-1,2-oxazole-5-carboxylate (CID 142637042) is ethyl 5-benzyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 5-benzyl-4H-1,2-oxazole-5-carboxylate is CCOC(=O)C1(Cc2ccccc2)CC=NO1.
What is the InChIKey of ethyl 5-benzyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is NVDYBUKAGSVRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-16-12(15)13(8-9-14-17-13)10-11-6-4-3-5-7-11/h3-7,9H,2,8,10H2,1H3.
What are the key properties of ethyl 5-benzyl-4H-1,2-oxazole-5-carboxylate?
ethyl 5-benzyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 142637042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).