benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate

C13H13NO3 — CID 134511513

IUPACbenzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate
SMILESCc1nc(C(=O)OCc2ccccc2)oc1C
InChIInChI=1S/C13H13NO3/c1-9-10(2)17-12(14-9)13(15)16-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyNIZQDUIWWHHXHN-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.65
Rot. Bonds3

About benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate

benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate (PubChem CID 134511513) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate
PubChem CID134511513
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namebenzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate
SMILESCc1nc(C(=O)OCc2ccccc2)oc1C
InChIInChI=1S/C13H13NO3/c1-9-10(2)17-12(14-9)13(15)16-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyNIZQDUIWWHHXHN-UHFFFAOYSA-N
XLogP2.65
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-(4,5-dimethyl-1,3-oxazol-2-yl)-2-methylpropanoate
CID 170382634
benzyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate
CID 139483469
benzyl 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate
CID 56930138
dibenzyl 4,5-dimethylfuran-2,3-dicarboxylate
CID 134511565
tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
CID 126657451
benzyl 6-iodo-1,3-benzoxazole-2-carboxylate
CID 167110104
benzyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
CID 126672044
benzyl 2-methyl-5-(4-methylphenyl)-1,3-oxazole-4-carboxylate
CID 139762946
benzyl 3-iodo-6-methyl-1,2,4-triazine-5-carboxylate
CID 126639292
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl benzoate
CID 2345
dibenzyl 4,5-dimethylimidazole-1,2-dicarboxylate
CID 134511478

Frequently Asked Questions

What is the IUPAC name of benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate?
The IUPAC name of benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate (CID 134511513) is benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate.
What is the SMILES notation for benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate?
The canonical SMILES for benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate is Cc1nc(C(=O)OCc2ccccc2)oc1C.
What is the InChIKey of benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate?
The InChIKey is NIZQDUIWWHHXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9-10(2)17-12(14-9)13(15)16-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3.
What are the key properties of benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate?
benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate is sourced from PubChem (CID 134511513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).