methyl 3-bromo-4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]benzoate

C14H13BrN2O5 — CID 36533845

IUPACmethyl 3-bromo-4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2cc(C)on2)c(Br)c1
InChIInChI=1S/C14H13BrN2O5/c1-8-5-12(17-22-8)16-13(18)7-21-11-4-3-9(6-10(11)15)14(19)20-2/h3-6H,7H2,1-2H3,(H,16,17,18)
InChIKeyZJCDAMIMRHHMDF-UHFFFAOYSA-N
MW369.17 g/mol
LogP2.55
Rot. Bonds5

About methyl 3-bromo-4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]benzoate

methyl 3-bromo-4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]benzoate (PubChem CID 36533845) has the molecular formula C14H13BrN2O5 and a molecular weight of 369.17 g/mol. Its IUPAC name is methyl 3-bromo-4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]benzoate
PubChem CID36533845
Molecular FormulaC14H13BrN2O5
Molecular Weight369.17 g/mol
Exact Mass368.00
IUPAC Namemethyl 3-bromo-4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2cc(C)on2)c(Br)c1
InChIInChI=1S/C14H13BrN2O5/c1-8-5-12(17-22-8)16-13(18)7-21-11-4-3-9(6-10(11)15)14(19)20-2/h3-6H,7H2,1-2H3,(H,16,17,18)
InChIKeyZJCDAMIMRHHMDF-UHFFFAOYSA-N
XLogP2.55
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.17
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]benzoate
CID 36531543
2-(2,4-dimethoxyphenoxy)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 19058874
methyl 4-chloro-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]benzoate
CID 47021954
methyl 3-bromo-4-[2-(3-bromoanilino)-2-oxoethoxy]benzoate
CID 36531528
methyl 3-[[2-(2-bromo-4-methoxycarbonylphenoxy)acetyl]amino]thiophene-2-carboxylate
CID 36943388
methyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate
CID 36533330
methyl 3-bromo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
CID 36940941
2-(4-bromo-2-chloro-6-methylphenoxy)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2620897
methyl 3-methoxy-4-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]oxybenzoate
CID 24511790
methyl 3-bromo-4-[2-[2-(difluoromethoxy)anilino]-2-oxoethoxy]benzoate
CID 36941226
2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]phenyl]acetic acid
CID 80723767
2-(2-formylphenoxy)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7762657

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 3-bromo-4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]benzoate (CID 36533845) is methyl 3-bromo-4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 3-bromo-4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)Nc2cc(C)on2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]benzoate?
The InChIKey is ZJCDAMIMRHHMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O5/c1-8-5-12(17-22-8)16-13(18)7-21-11-4-3-9(6-10(11)15)14(19)20-2/h3-6H,7H2,1-2H3,(H,16,17,18).
What are the key properties of methyl 3-bromo-4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]benzoate?
methyl 3-bromo-4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]benzoate has a molecular weight of 369.17 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]benzoate is sourced from PubChem (CID 36533845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).