[(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone

C21H25NO4 — CID 110158931

IUPAC[(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
SMILESCOCc1ccc(C(=O)N2CC[C@@](C)(O)[C@H](Oc3ccccc3)C2)cc1
InChIInChI=1S/C21H25NO4/c1-21(24)12-13-22(14-19(21)26-18-6-4-3-5-7-18)20(23)17-10-8-16(9-11-17)15-25-2/h3-11,19,24H,12-15H2,1-2H3/t19-,21-/m1/s1
InChIKeyQOAOYSNAZCOXIZ-TZIWHRDSSA-N
MW355.43 g/mol
LogP2.88
Rot. Bonds5

About [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone

[(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone (PubChem CID 110158931) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
PubChem CID110158931
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
SMILESCOCc1ccc(C(=O)N2CC[C@@](C)(O)[C@H](Oc3ccccc3)C2)cc1
InChIInChI=1S/C21H25NO4/c1-21(24)12-13-22(14-19(21)26-18-6-4-3-5-7-18)20(23)17-10-8-16(9-11-17)15-25-2/h3-11,19,24H,12-15H2,1-2H3/t19-,21-/m1/s1
InChIKeyQOAOYSNAZCOXIZ-TZIWHRDSSA-N
XLogP2.88
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 132777180
[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-pyridin-4-ylmethanone
CID 110145957
[(3S,4S)-3-(4-chlorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(3-chlorophenyl)methanone
CID 110154817
[(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 110159629
[(3S)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 79029485
[(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone
CID 110147195
(3R,4S)-3-hydroxy-1-[4-(phenoxymethyl)benzoyl]-4-propylpiperidine-4-carboxylic acid
CID 135117162
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 124611915
N-cyclopropyl-4-(methoxymethyl)-N-[1-[4-(methoxymethyl)benzoyl]pyrrolidin-3-yl]benzamide
CID 71912388
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 115746439
[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 124590225
1-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 36561721

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The IUPAC name of [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone (CID 110158931) is [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone.
What is the SMILES notation for [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The canonical SMILES for [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone is COCc1ccc(C(=O)N2CC[C@@](C)(O)[C@H](Oc3ccccc3)C2)cc1.
What is the InChIKey of [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The InChIKey is QOAOYSNAZCOXIZ-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H25NO4/c1-21(24)12-13-22(14-19(21)26-18-6-4-3-5-7-18)20(23)17-10-8-16(9-11-17)15-25-2/h3-11,19,24H,12-15H2,1-2H3/t19-,21-/m1/s1.
What are the key properties of [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
[(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone has a molecular weight of 355.43 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone is sourced from PubChem (CID 110158931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).