1-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone

C23H29NO4S — CID 155507799

IUPAC1-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCC(C)(C)[C@H]1CN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)C[C@@H](c2ccccc2)O1
InChIInChI=1S/C23H29NO4S/c1-23(2,3)21-16-24(15-20(28-21)18-8-6-5-7-9-18)22(25)14-17-10-12-19(13-11-17)29(4,26)27/h5-13,20-21H,14-16H2,1-4H3/t20-,21+/m0/s1
InChIKeyDIPVZAUWMXMIJR-LEWJYISDSA-N
MW415.56 g/mol
LogP3.65
Rot. Bonds4

About 1-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone

1-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone (PubChem CID 155507799) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone
PubChem CID155507799
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name1-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCC(C)(C)[C@H]1CN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)C[C@@H](c2ccccc2)O1
InChIInChI=1S/C23H29NO4S/c1-23(2,3)21-16-24(15-20(28-21)18-8-6-5-7-9-18)22(25)14-17-10-12-19(13-11-17)29(4,26)27/h5-13,20-21H,14-16H2,1-4H3/t20-,21+/m0/s1
InChIKeyDIPVZAUWMXMIJR-LEWJYISDSA-N
XLogP3.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-2-[2-methoxyethyl(methyl)amino]ethanone
CID 134705982
[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-(2-ethylpyrimidin-5-yl)methanone
CID 134709398
1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 137344868
[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-pyridin-2-ylmethanone
CID 134706148
1-[2-(4-methylsulfonylphenyl)aziridin-1-yl]-2-phenylethanone
CID 175343889
(2S,6R)-4-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-6-phenylmorpholine
CID 155505536
2-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]acetamide
CID 155912794
2-(4-methylphenyl)-1-(5-phenyl-1,3-oxazolidin-3-yl)ethanone
CID 110740456
[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-(2-pyridin-2-ylpyrimidin-5-yl)methanone
CID 155500879
5-[(2S,6R)-2-tert-butyl-6-phenylmorpholine-4-carbonyl]-1H-pyrazin-2-one
CID 134711873
(3R,4R)-4-cyclopropyl-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 133109698
1-[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 166622753

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 1-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone (CID 155507799) is 1-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone is CC(C)(C)[C@H]1CN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)C[C@@H](c2ccccc2)O1.
What is the InChIKey of 1-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone?
The InChIKey is DIPVZAUWMXMIJR-LEWJYISDSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-23(2,3)21-16-24(15-20(28-21)18-8-6-5-7-9-18)22(25)14-17-10-12-19(13-11-17)29(4,26)27/h5-13,20-21H,14-16H2,1-4H3/t20-,21+/m0/s1.
What are the key properties of 1-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone?
1-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone has a molecular weight of 415.56 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 155507799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).