[(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone

C20H26N2O4 — CID 110147195

IUPAC[(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone
SMILESCc1onc(C(C)C)c1C(=O)N1CC[C@@](C)(O)[C@H](Oc2ccccc2)C1
InChIInChI=1S/C20H26N2O4/c1-13(2)18-17(14(3)26-21-18)19(23)22-11-10-20(4,24)16(12-22)25-15-8-6-5-7-9-15/h5-9,13,16,24H,10-12H2,1-4H3/t16-,20-/m1/s1
InChIKeyQODJXHLNEHIEMR-OXQOHEQNSA-N
MW358.44 g/mol
LogP3.15
Rot. Bonds4

About [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone

[(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone (PubChem CID 110147195) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone
PubChem CID110147195
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name[(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone
SMILESCc1onc(C(C)C)c1C(=O)N1CC[C@@](C)(O)[C@H](Oc2ccccc2)C1
InChIInChI=1S/C20H26N2O4/c1-13(2)18-17(14(3)26-21-18)19(23)22-11-10-20(4,24)16(12-22)25-15-8-6-5-7-9-15/h5-9,13,16,24H,10-12H2,1-4H3/t16-,20-/m1/s1
InChIKeyQODJXHLNEHIEMR-OXQOHEQNSA-N
XLogP3.15
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone (CID 110147195) is [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone is Cc1onc(C(C)C)c1C(=O)N1CC[C@@](C)(O)[C@H](Oc2ccccc2)C1.
What is the InChIKey of [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone?
The InChIKey is QODJXHLNEHIEMR-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-13(2)18-17(14(3)26-21-18)19(23)22-11-10-20(4,24)16(12-22)25-15-8-6-5-7-9-15/h5-9,13,16,24H,10-12H2,1-4H3/t16-,20-/m1/s1.
What are the key properties of [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone?
[(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone has a molecular weight of 358.44 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 110147195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).