tert-butyl 5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylate;5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid

C30H30N2O10 — CID 146623284

IUPACtert-butyl 5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylate;5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid
SMILESCOC(=O)c1ccc(-c2onc(C)c2C(=O)O)cc1.COC(=O)c1ccc(-c2onc(C)c2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H19NO5.C13H11NO5/c1-10-13(16(20)22-17(2,3)4)14(23-18-10)11-6-8-12(9-7-11)15(19)21-5;1-7-10(12(15)16)11(19-14-7)8-3-5-9(6-4-8)13(17)18-2/h6-9H,1-5H3;3-6H,1-2H3,(H,15,16)
InChIKeyXKMZMQXFGXUZKX-UHFFFAOYSA-N
MW578.57 g/mol
LogP5.53
Rot. Bonds6

About tert-butyl 5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylate;5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid

tert-butyl 5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylate;5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid (PubChem CID 146623284) has the molecular formula C30H30N2O10 and a molecular weight of 578.57 g/mol. Its IUPAC name is tert-butyl 5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylate;5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylate;5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid
PubChem CID146623284
Molecular FormulaC30H30N2O10
Molecular Weight578.57 g/mol
Exact Mass578.19
IUPAC Nametert-butyl 5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylate;5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid
SMILESCOC(=O)c1ccc(-c2onc(C)c2C(=O)O)cc1.COC(=O)c1ccc(-c2onc(C)c2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H19NO5.C13H11NO5/c1-10-13(16(20)22-17(2,3)4)14(23-18-10)11-6-8-12(9-7-11)15(19)21-5;1-7-10(12(15)16)11(19-14-7)8-3-5-9(6-4-8)13(17)18-2/h6-9H,1-5H3;3-6H,1-2H3,(H,15,16)
InChIKeyXKMZMQXFGXUZKX-UHFFFAOYSA-N
XLogP5.53
TPSA168.26 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.57
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazol-5-yl]benzoic acid
CID 90428264
5-(3,4-difluorophenyl)-3-methyl-1,2-oxazole-4-carboxylic acid
CID 82477044
tert-butyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 10753766
tert-butyl formate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate
CID 174762997
methyl 3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-oxazole-4-carboxylate
CID 10945034
4-(4-carboxyphenyl)-2,3,5,6-tetramethylbenzoic acid;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159517517
CID 67391169
CID 67391169
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
tert-butyl 4-(5-carbamoyl-1,2,4-oxadiazol-3-yl)benzoate
CID 10803353
tert-butyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methoxycarbonylphenyl)pyrrolo[3,2-b]pyridine-1-carboxylate
CID 126689175
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
4-methoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid
CID 5325770

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylate;5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 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) is tert-butyl 5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylate;5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for tert-butyl 5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylate;5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for tert-butyl 5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylate;5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid is COC(=O)c1ccc(-c2onc(C)c2C(=O)O)cc1.COC(=O)c1ccc(-c2onc(C)c2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylate;5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid?
The InChIKey is XKMZMQXFGXUZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5.C13H11NO5/c1-10-13(16(20)22-17(2,3)4)14(23-18-10)11-6-8-12(9-7-11)15(19)21-5;1-7-10(12(15)16)11(19-14-7)8-3-5-9(6-4-8)13(17)18-2/h6-9H,1-5H3;3-6H,1-2H3,(H,15,16).
What are the key properties of tert-butyl 5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylate;5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid?
tert-butyl 5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylate;5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 578.57 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylate;5-(4-methoxycarbonylphenyl)-3-methyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 146623284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).