ethyl 5-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate

C13H15NO3 — CID 66206125

IUPACethyl 5-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C1N=COC1Cc1ccccc1
InChIInChI=1S/C13H15NO3/c1-2-16-13(15)12-11(17-9-14-12)8-10-6-4-3-5-7-10/h3-7,9,11-12H,2,8H2,1H3
InChIKeyIAWIKNUUBIVWRX-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.59
Rot. Bonds4

About ethyl 5-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate

ethyl 5-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 66206125) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 5-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID66206125
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 5-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C1N=COC1Cc1ccccc1
InChIInChI=1S/C13H15NO3/c1-2-16-13(15)12-11(17-9-14-12)8-10-6-4-3-5-7-10/h3-7,9,11-12H,2,8H2,1H3
InChIKeyIAWIKNUUBIVWRX-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl (S)-2-Isocyanato-3-phenylpropionate
CID 1514293
Methyl (R)-(+)-2-isocyanato-3-phenylpropionate
CID 6558897
Ethyl N-(oxomethylidene)phenylalaninate
CID 12370705
Ethyl 2-isothiocyanato-3-phenylpropanoate
CID 526510
4-Benzyl-2-methyl-1,3-oxazol-5(4h)-one
CID 230424
5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid ethyl ester
CID 11106816
methyl (4R,5S)-5-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 52921124
Ethyl isothiocyanato(phenyl)acetate
CID 15811506
Methyl 2-isocyanato-2-phenylacetate
CID 2769482
Ethyl 2-isocyano-3-phenylpropanoate
CID 4443441
N-carbonyl l-phenylalanine ethyl ester
CID 7021467
trans-4-Methoxycarbonyl-5-phenyl-2-oxazoline
CID 11195076

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 66206125) is ethyl 5-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate is CCOC(=O)C1N=COC1Cc1ccccc1.
What is the InChIKey of ethyl 5-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is IAWIKNUUBIVWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-16-13(15)12-11(17-9-14-12)8-10-6-4-3-5-7-10/h3-7,9,11-12H,2,8H2,1H3.
What are the key properties of ethyl 5-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
ethyl 5-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 66206125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).