methyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate

C11H14BrNO3 — CID 15778000

IUPACmethyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(C2(Br)CCCCC2)n1
InChIInChI=1S/C11H14BrNO3/c1-15-9(14)8-7-16-10(13-8)11(12)5-3-2-4-6-11/h7H,2-6H2,1H3
InChIKeyKHZUQDIIBHJCRQ-UHFFFAOYSA-N
MW288.14 g/mol
LogP3.02
Rot. Bonds2

About methyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate

methyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate (PubChem CID 15778000) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is methyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate
PubChem CID15778000
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Namemethyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(C2(Br)CCCCC2)n1
InChIInChI=1S/C11H14BrNO3/c1-15-9(14)8-7-16-10(13-8)11(12)5-3-2-4-6-11/h7H,2-6H2,1H3
InChIKeyKHZUQDIIBHJCRQ-UHFFFAOYSA-N
XLogP3.02
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclohexyl-1,3-oxazole-4-carboxylic acid
CID 62232804
Ethyl 2-cyclobutyl-4-oxazolecarboxylate
CID 53399657
Ethyl 2-Butyloxazole-4-carboxylate
CID 25214136
2-(5,5-Difluoro-hexyl)-oxazole-4-carboxylic acid methyl ester
CID 67128576
ethyl 2-[(3R)-6-cyclohexyl-1-oxo-1-(2,2,2-trifluoroacetyl)oxyhexan-3-yl]-1,3-oxazole-4-carboxylate
CID 87990874
2-(4,4-Difluorocyclohexyl)-1,3-oxazole-4-carboxylic acid
CID 81933393
Methyl 2-butyloxazole-4-carboxylate
CID 15684492
Ethyl 2-[6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,3-oxazole-4-carboxylate
CID 22480788
6-Cyclohexyl-3-(4-ethoxycarbonyl-1,3-oxazol-2-yl)hexanoic acid
CID 22480793
ethyl 2-[(1R)-1-(2-tert-butoxy-2-oxoethyl)-4-cyclohexylbutyl]-1,3-oxazole-4-carboxylate
CID 59110691
(3R)-6-cyclohexyl-3-[4-(ethoxycarbonyl)-1,3-oxazol-2-yl]hexanoic acid
CID 60077644
ethyl 2-[(4R)-1-cyclohexyl-6-oxoheptan-4-yl]-1,3-oxazole-4-carboxylate
CID 60077670

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate (CID 15778000) is methyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate is COC(=O)c1coc(C2(Br)CCCCC2)n1.
What is the InChIKey of methyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate?
The InChIKey is KHZUQDIIBHJCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-15-9(14)8-7-16-10(13-8)11(12)5-3-2-4-6-11/h7H,2-6H2,1H3.
What are the key properties of methyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate?
methyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate has a molecular weight of 288.14 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 15778000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).