1-[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-2-methylsulfonylethanone

C16H23NO4S — CID 124788434

IUPAC1-[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-2-methylsulfonylethanone
SMILESCO[C@@H]1CCN(C(=O)CS(C)(=O)=O)C[C@H]1Cc1ccccc1
InChIInChI=1S/C16H23NO4S/c1-21-15-8-9-17(16(18)12-22(2,19)20)11-14(15)10-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyBCZKASZTWPGXIG-HUUCEWRRSA-N
MW325.43 g/mol
LogP1.14
Rot. Bonds5

About 1-[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-2-methylsulfonylethanone

1-[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-2-methylsulfonylethanone (PubChem CID 124788434) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-2-methylsulfonylethanone
PubChem CID124788434
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name1-[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-2-methylsulfonylethanone
SMILESCO[C@@H]1CCN(C(=O)CS(C)(=O)=O)C[C@H]1Cc1ccccc1
InChIInChI=1S/C16H23NO4S/c1-21-15-8-9-17(16(18)12-22(2,19)20)11-14(15)10-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyBCZKASZTWPGXIG-HUUCEWRRSA-N
XLogP1.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(furan-2-yl)methanone
CID 124790949
[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(3-methoxyphenyl)methanone
CID 124788856
[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 97422417
1-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-2-(dimethylamino)ethanone
CID 97477683
[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone
CID 124790552
1-[(3S,4S)-3-benzyl-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
CID 97475456
1-[(3R,4S)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone
CID 124788610
1-[(3R,4R)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone
CID 124788609
1-[(3S,4S)-3-benzyl-4-(pyridin-2-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
CID 97476137
1-[(3S,4S)-3-benzyl-4-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
CID 97484857
(3S,4R)-4-methoxy-N,N-dimethyl-3-[(3-methylphenyl)methyl]piperidine-1-carboxamide
CID 97422444
[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 125230007

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-2-methylsulfonylethanone (CID 124788434) is 1-[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-2-methylsulfonylethanone is CO[C@@H]1CCN(C(=O)CS(C)(=O)=O)C[C@H]1Cc1ccccc1.
What is the InChIKey of 1-[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-2-methylsulfonylethanone?
The InChIKey is BCZKASZTWPGXIG-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-21-15-8-9-17(16(18)12-22(2,19)20)11-14(15)10-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-2-methylsulfonylethanone?
1-[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-2-methylsulfonylethanone has a molecular weight of 325.43 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 124788434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).