tert-butyl formate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate

C17H21NO5 — CID 174762997

IUPACtert-butyl formate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate
SMILESCC(C)(C)OC=O.COC(=O)c1ccc(-c2cc(C)no2)cc1
InChIInChI=1S/C12H11NO3.C5H10O2/c1-8-7-11(16-13-8)9-3-5-10(6-4-9)12(14)15-2;1-5(2,3)7-4-6/h3-7H,1-2H3;4H,1-3H3
InChIKeyGSFVXWDSFUYKFC-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.39
Rot. Bonds3

About tert-butyl formate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate

tert-butyl formate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate (PubChem CID 174762997) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is tert-butyl formate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate.

Molecular Properties

Compound Nametert-butyl formate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate
PubChem CID174762997
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Nametert-butyl formate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate
SMILESCC(C)(C)OC=O.COC(=O)c1ccc(-c2cc(C)no2)cc1
InChIInChI=1S/C12H11NO3.C5H10O2/c1-8-7-11(16-13-8)9-3-5-10(6-4-9)12(14)15-2;1-5(2,3)7-4-6/h3-7H,1-2H3;4H,1-3H3
InChIKeyGSFVXWDSFUYKFC-UHFFFAOYSA-N
XLogP3.39
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl formate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-acetylbenzoate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate
CID 159441639
methyl 5-(4-ethoxycarbonylphenyl)-1,2-oxazole-3-carboxylate
CID 86222844
methyl 4-[[2-[5-(4-methylphenyl)-1,2-oxazol-3-yl]acetyl]amino]benzoate
CID 16878495
methyl 4-(1,2-oxazol-5-yl)benzoate
CID 44541917
methyl 4-[3-[1-(1,3-dioxolan-2-yl)ethyl]-1,2-oxazol-5-yl]benzoate
CID 101175737
tert-butyl 5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylate;5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid
CID 146623284
methyl 4-(5-methylfuran-2-yl)benzoate
CID 5219873
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 4-(3-methyl-1,2-thiazol-5-yl)benzoate
CID 75175939
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate?
The IUPAC name of tert-butyl formate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate (CID 174762997) is tert-butyl formate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate.
What is the SMILES notation for tert-butyl formate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate?
The canonical SMILES for tert-butyl formate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate is CC(C)(C)OC=O.COC(=O)c1ccc(-c2cc(C)no2)cc1.
What is the InChIKey of tert-butyl formate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate?
The InChIKey is GSFVXWDSFUYKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3.C5H10O2/c1-8-7-11(16-13-8)9-3-5-10(6-4-9)12(14)15-2;1-5(2,3)7-4-6/h3-7H,1-2H3;4H,1-3H3.
What are the key properties of tert-butyl formate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate?
tert-butyl formate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate has a molecular weight of 319.36 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate is sourced from PubChem (CID 174762997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).