ethyl (4R)-2-(4-bromophenyl)-4-[(1-methylcyclohexanecarbonyl)oxymethyl]-5H-1,3-oxazole-4-carboxylate

C21H26BrNO5 — CID 176899131

IUPACethyl (4R)-2-(4-bromophenyl)-4-[(1-methylcyclohexanecarbonyl)oxymethyl]-5H-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@]1(COC(=O)C2(C)CCCCC2)COC(c2ccc(Br)cc2)=N1
InChIInChI=1S/C21H26BrNO5/c1-3-26-19(25)21(14-28-18(24)20(2)11-5-4-6-12-20)13-27-17(23-21)15-7-9-16(22)10-8-15/h7-10H,3-6,11-14H2,1-2H3/t21-/m1/s1
InChIKeyVBWMWGWPUSSJCR-OAQYLSRUSA-N
MW452.35 g/mol
LogP4.04
Rot. Bonds6

About ethyl (4R)-2-(4-bromophenyl)-4-[(1-methylcyclohexanecarbonyl)oxymethyl]-5H-1,3-oxazole-4-carboxylate

ethyl (4R)-2-(4-bromophenyl)-4-[(1-methylcyclohexanecarbonyl)oxymethyl]-5H-1,3-oxazole-4-carboxylate (PubChem CID 176899131) has the molecular formula C21H26BrNO5 and a molecular weight of 452.35 g/mol. Its IUPAC name is ethyl (4R)-2-(4-bromophenyl)-4-[(1-methylcyclohexanecarbonyl)oxymethyl]-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-(4-bromophenyl)-4-[(1-methylcyclohexanecarbonyl)oxymethyl]-5H-1,3-oxazole-4-carboxylate
PubChem CID176899131
Molecular FormulaC21H26BrNO5
Molecular Weight452.35 g/mol
Exact Mass451.10
IUPAC Nameethyl (4R)-2-(4-bromophenyl)-4-[(1-methylcyclohexanecarbonyl)oxymethyl]-5H-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@]1(COC(=O)C2(C)CCCCC2)COC(c2ccc(Br)cc2)=N1
InChIInChI=1S/C21H26BrNO5/c1-3-26-19(25)21(14-28-18(24)20(2)11-5-4-6-12-20)13-27-17(23-21)15-7-9-16(22)10-8-15/h7-10H,3-6,11-14H2,1-2H3/t21-/m1/s1
InChIKeyVBWMWGWPUSSJCR-OAQYLSRUSA-N
XLogP4.04
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-(4-bromophenyl)-4-[(1-methylcyclohexanecarbonyl)oxymethyl]-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl (4R)-2-(4-bromophenyl)-4-[(1-methylcyclohexanecarbonyl)oxymethyl]-5H-1,3-oxazole-4-carboxylate (CID 176899131) is ethyl (4R)-2-(4-bromophenyl)-4-[(1-methylcyclohexanecarbonyl)oxymethyl]-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl (4R)-2-(4-bromophenyl)-4-[(1-methylcyclohexanecarbonyl)oxymethyl]-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl (4R)-2-(4-bromophenyl)-4-[(1-methylcyclohexanecarbonyl)oxymethyl]-5H-1,3-oxazole-4-carboxylate is CCOC(=O)[C@]1(COC(=O)C2(C)CCCCC2)COC(c2ccc(Br)cc2)=N1.
What is the InChIKey of ethyl (4R)-2-(4-bromophenyl)-4-[(1-methylcyclohexanecarbonyl)oxymethyl]-5H-1,3-oxazole-4-carboxylate?
The InChIKey is VBWMWGWPUSSJCR-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H26BrNO5/c1-3-26-19(25)21(14-28-18(24)20(2)11-5-4-6-12-20)13-27-17(23-21)15-7-9-16(22)10-8-15/h7-10H,3-6,11-14H2,1-2H3/t21-/m1/s1.
What are the key properties of ethyl (4R)-2-(4-bromophenyl)-4-[(1-methylcyclohexanecarbonyl)oxymethyl]-5H-1,3-oxazole-4-carboxylate?
ethyl (4R)-2-(4-bromophenyl)-4-[(1-methylcyclohexanecarbonyl)oxymethyl]-5H-1,3-oxazole-4-carboxylate has a molecular weight of 452.35 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-(4-bromophenyl)-4-[(1-methylcyclohexanecarbonyl)oxymethyl]-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 176899131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).