[(4R,5S)-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]-piperidin-1-ylmethanone

C19H26N2O2 — CID 100963127

IUPAC[(4R,5S)-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]-piperidin-1-ylmethanone
SMILESCc1cc(C)c(C2=NO[C@@H](C)[C@@H]2C(=O)N2CCCCC2)c(C)c1
InChIInChI=1S/C19H26N2O2/c1-12-10-13(2)16(14(3)11-12)18-17(15(4)23-20-18)19(22)21-8-6-5-7-9-21/h10-11,15,17H,5-9H2,1-4H3/t15-,17-/m0/s1
InChIKeyCUWAPDUPHYFQCJ-RDJZCZTQSA-N
MW314.43 g/mol
LogP3.36
Rot. Bonds2

About [(4R,5S)-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]-piperidin-1-ylmethanone

[(4R,5S)-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 100963127) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is [(4R,5S)-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(4R,5S)-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]-piperidin-1-ylmethanone
PubChem CID100963127
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name[(4R,5S)-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]-piperidin-1-ylmethanone
SMILESCc1cc(C)c(C2=NO[C@@H](C)[C@@H]2C(=O)N2CCCCC2)c(C)c1
InChIInChI=1S/C19H26N2O2/c1-12-10-13(2)16(14(3)11-12)18-17(15(4)23-20-18)19(22)21-8-6-5-7-9-21/h10-11,15,17H,5-9H2,1-4H3/t15-,17-/m0/s1
InChIKeyCUWAPDUPHYFQCJ-RDJZCZTQSA-N
XLogP3.36
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(4R,5S)-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]-piperidin-1-ylmethanone (CID 100963127) is [(4R,5S)-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(4R,5S)-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(4R,5S)-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]-piperidin-1-ylmethanone is Cc1cc(C)c(C2=NO[C@@H](C)[C@@H]2C(=O)N2CCCCC2)c(C)c1.
What is the InChIKey of [(4R,5S)-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is CUWAPDUPHYFQCJ-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-12-10-13(2)16(14(3)11-12)18-17(15(4)23-20-18)19(22)21-8-6-5-7-9-21/h10-11,15,17H,5-9H2,1-4H3/t15-,17-/m0/s1.
What are the key properties of [(4R,5S)-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]-piperidin-1-ylmethanone?
[(4R,5S)-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 314.43 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 100963127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).