ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate

C26H36Br2N2O6 — CID 68734946

IUPACethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1onc(C2(Br)CCCCC2)c1CBr.CCOC(=O)c1onc(C2CCCCC2)c1C
InChIInChI=1S/C13H17Br2NO3.C13H19NO3/c1-2-18-12(17)10-9(8-14)11(16-19-10)13(15)6-4-3-5-7-13;1-3-16-13(15)12-9(2)11(14-17-12)10-7-5-4-6-8-10/h2-8H2,1H3;10H,3-8H2,1-2H3
InChIKeyRTXGMHTUHMBCQL-UHFFFAOYSA-N
MW632.39 g/mol
LogP7.51
Rot. Bonds7

About ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate

ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate (PubChem CID 68734946) has the molecular formula C26H36Br2N2O6 and a molecular weight of 632.39 g/mol. Its IUPAC name is ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate
PubChem CID68734946
Molecular FormulaC26H36Br2N2O6
Molecular Weight632.39 g/mol
Exact Mass630.09
IUPAC Nameethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1onc(C2(Br)CCCCC2)c1CBr.CCOC(=O)c1onc(C2CCCCC2)c1C
InChIInChI=1S/C13H17Br2NO3.C13H19NO3/c1-2-18-12(17)10-9(8-14)11(16-19-10)13(15)6-4-3-5-7-13;1-3-16-13(15)12-9(2)11(14-17-12)10-7-5-4-6-8-10/h2-8H2,1H3;10H,3-8H2,1-2H3
InChIKeyRTXGMHTUHMBCQL-UHFFFAOYSA-N
XLogP7.51
TPSA104.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.39
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c][1,2]oxazole-3-carboxylate
CID 101416853
3-Cyclohexyl-4-methyl-isoxazole-5-carboxylic acid ethyl ester
CID 67529768
Ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate
CID 67530985
ethyl (4Z)-4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate
CID 87554128
Ethyl 4-cyclohexyl-4-hydroxyimino-3-methyl-2-oxobutanoate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate
CID 162138900
Ethyl 9-bromo-4,5,6,7,8,9-hexahydrocycloocta[c][1,2]oxazole-3-carboxylate
CID 42632086

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate (CID 68734946) is ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate is CCOC(=O)c1onc(C2(Br)CCCCC2)c1CBr.CCOC(=O)c1onc(C2CCCCC2)c1C.
What is the InChIKey of ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate?
The InChIKey is RTXGMHTUHMBCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO3.C13H19NO3/c1-2-18-12(17)10-9(8-14)11(16-19-10)13(15)6-4-3-5-7-13;1-3-16-13(15)12-9(2)11(14-17-12)10-7-5-4-6-8-10/h2-8H2,1H3;10H,3-8H2,1-2H3.
What are the key properties of ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate?
ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate has a molecular weight of 632.39 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 68734946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).