1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone

C21H32N2O3 — CID 164640659

IUPAC1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC[C@](C)(O)[C@H](Cc3ccccc3)C2)C[C@H](C)O1
InChIInChI=1S/C21H32N2O3/c1-16-12-22(13-17(2)26-16)15-20(24)23-10-9-21(3,25)19(14-23)11-18-7-5-4-6-8-18/h4-8,16-17,19,25H,9-15H2,1-3H3/t16-,17+,19-,21+/m1/s1
InChIKeyICDDUGGBKVSQNK-FKPGQJDZSA-N
MW360.50 g/mol
LogP1.94
Rot. Bonds4

About 1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone

1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone (PubChem CID 164640659) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
PubChem CID164640659
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC[C@](C)(O)[C@H](Cc3ccccc3)C2)C[C@H](C)O1
InChIInChI=1S/C21H32N2O3/c1-16-12-22(13-17(2)26-16)15-20(24)23-10-9-21(3,25)19(14-23)11-18-7-5-4-6-8-18/h4-8,16-17,19,25H,9-15H2,1-3H3/t16-,17+,19-,21+/m1/s1
InChIKeyICDDUGGBKVSQNK-FKPGQJDZSA-N
XLogP1.94
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 56750877
4-[[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl]benzoic acid
CID 56758982
[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 56905411
1-(2,6-dimethylmorpholin-4-yl)-2-(4-phenylpiperazin-1-yl)ethanone
CID 78782485
(3S,4R)-1-(benzenesulfonyl)-3-benzyl-4-methylpiperidin-4-ol
CID 56751913
(3S)-3-benzyl-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-1-methylpiperazine-2,5-dione
CID 165420025
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
CID 72840049
1-[2-(2,6-dimethylmorpholin-4-yl)acetyl]piperidine-4-carboxylic acid
CID 60702456
1-(2,3-dihydroindol-1-yl)-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 78790849
2-(2,6-dimethylmorpholin-4-yl)-N-(2-phenylethyl)acetamide;oxalic acid
CID 16807058
1-(2,6-dimethylmorpholin-4-yl)-2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]ethanone
CID 102935864
2-(2,6-dimethylmorpholin-4-yl)-1-(4-phenylphenyl)ethanone
CID 82051054

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The IUPAC name of 1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone (CID 164640659) is 1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The canonical SMILES for 1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone is C[C@@H]1CN(CC(=O)N2CC[C@](C)(O)[C@H](Cc3ccccc3)C2)C[C@H](C)O1.
What is the InChIKey of 1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The InChIKey is ICDDUGGBKVSQNK-FKPGQJDZSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-16-12-22(13-17(2)26-16)15-20(24)23-10-9-21(3,25)19(14-23)11-18-7-5-4-6-8-18/h4-8,16-17,19,25H,9-15H2,1-3H3/t16-,17+,19-,21+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone has a molecular weight of 360.50 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone is sourced from PubChem (CID 164640659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).