methyl (4R,5R)-5-cyclohexyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate

C20H27NO3 — CID 11522756

IUPACmethyl (4R,5R)-5-cyclohexyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1C(c2c(C)cc(C)cc2C)=NO[C@@H]1C1CCCCC1
InChIInChI=1S/C20H27NO3/c1-12-10-13(2)16(14(3)11-12)18-17(20(22)23-4)19(24-21-18)15-8-6-5-7-9-15/h10-11,15,17,19H,5-9H2,1-4H3/t17-,19-/m1/s1
InChIKeyNKTMAHGDOLFWJE-IEBWSBKVSA-N
MW329.44 g/mol
LogP4.08
Rot. Bonds3

About methyl (4R,5R)-5-cyclohexyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate

methyl (4R,5R)-5-cyclohexyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate (PubChem CID 11522756) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is methyl (4R,5R)-5-cyclohexyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-5-cyclohexyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
PubChem CID11522756
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Namemethyl (4R,5R)-5-cyclohexyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1C(c2c(C)cc(C)cc2C)=NO[C@@H]1C1CCCCC1
InChIInChI=1S/C20H27NO3/c1-12-10-13(2)16(14(3)11-12)18-17(20(22)23-4)19(24-21-18)15-8-6-5-7-9-15/h10-11,15,17,19H,5-9H2,1-4H3/t17-,19-/m1/s1
InChIKeyNKTMAHGDOLFWJE-IEBWSBKVSA-N
XLogP4.08
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4R,5R)-5-cyclohexyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-5-cyclohexyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl (4R,5R)-5-cyclohexyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate (CID 11522756) is methyl (4R,5R)-5-cyclohexyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4R,5R)-5-cyclohexyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl (4R,5R)-5-cyclohexyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate is COC(=O)[C@@H]1C(c2c(C)cc(C)cc2C)=NO[C@@H]1C1CCCCC1.
What is the InChIKey of methyl (4R,5R)-5-cyclohexyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The InChIKey is NKTMAHGDOLFWJE-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H27NO3/c1-12-10-13(2)16(14(3)11-12)18-17(20(22)23-4)19(24-21-18)15-8-6-5-7-9-15/h10-11,15,17,19H,5-9H2,1-4H3/t17-,19-/m1/s1.
What are the key properties of methyl (4R,5R)-5-cyclohexyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
methyl (4R,5R)-5-cyclohexyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-5-cyclohexyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 11522756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).