ethyl 2-ethyl-1,3-benzoxazole-5-carboxylate

C12H13NO3 — CID 1214797

IUPACethyl 2-ethyl-1,3-benzoxazole-5-carboxylate
SMILESCCOC(=O)c1ccc2oc(CC)nc2c1
InChIInChI=1S/C12H13NO3/c1-3-11-13-9-7-8(12(14)15-4-2)5-6-10(9)16-11/h5-7H,3-4H2,1-2H3
InChIKeyPWYYLVBUFQGBPR-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.57
Rot. Bonds3

About ethyl 2-ethyl-1,3-benzoxazole-5-carboxylate

ethyl 2-ethyl-1,3-benzoxazole-5-carboxylate (PubChem CID 1214797) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 2-ethyl-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-1,3-benzoxazole-5-carboxylate
PubChem CID1214797
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameethyl 2-ethyl-1,3-benzoxazole-5-carboxylate
SMILESCCOC(=O)c1ccc2oc(CC)nc2c1
InChIInChI=1S/C12H13NO3/c1-3-11-13-9-7-8(12(14)15-4-2)5-6-10(9)16-11/h5-7H,3-4H2,1-2H3
InChIKeyPWYYLVBUFQGBPR-UHFFFAOYSA-N
XLogP2.57
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-bromo-1,3-benzoxazole-5-carboxylate
CID 131612632
2-bromo-1-(2-ethyl-1,3-benzoxazol-5-yl)ethanone
CID 131465087
1-(2-ethyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one
CID 82285124
ethyl 2-(2-piperidin-4-ylethyl)-1,3-benzoxazole-5-carboxylate
CID 54120401
1-(2-ethyl-1,3-benzoxazol-5-yl)-3-methylbutan-1-one
CID 82289175
methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate
CID 83949095
methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate
CID 19917455
methyl 2-(1-ethoxy-1-oxopropan-2-yl)-1,3-benzoxazole-5-carboxylate
CID 129243235
ethyl 4-[(2-methyl-1,3-benzoxazole-5-carbonyl)amino]benzoate
CID 110388051
ethyl 2-ethylquinoline-6-carboxylate
CID 142697026
ethyl 2-(2-methoxyanilino)-1,3-benzoxazole-5-carboxylate
CID 166475762
3-hydroxypropyl 2-methyl-1,3-benzoxazole-5-carboxylate
CID 116863070

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-1,3-benzoxazole-5-carboxylate?
The IUPAC name of ethyl 2-ethyl-1,3-benzoxazole-5-carboxylate (CID 1214797) is ethyl 2-ethyl-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for ethyl 2-ethyl-1,3-benzoxazole-5-carboxylate is CCOC(=O)c1ccc2oc(CC)nc2c1.
What is the InChIKey of ethyl 2-ethyl-1,3-benzoxazole-5-carboxylate?
The InChIKey is PWYYLVBUFQGBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-11-13-9-7-8(12(14)15-4-2)5-6-10(9)16-11/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 2-ethyl-1,3-benzoxazole-5-carboxylate?
ethyl 2-ethyl-1,3-benzoxazole-5-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 1214797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).