1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone

C17H23NO4S — CID 98214711

IUPAC1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2[C@@H]3CC[C@@H]2COC3)cc1
InChIInChI=1S/C17H23NO4S/c1-12(2)23(20,21)16-7-3-13(4-8-16)9-17(19)18-14-5-6-15(18)11-22-10-14/h3-4,7-8,12,14-15H,5-6,9-11H2,1-2H3/t14-,15-/m1/s1
InChIKeyZYGOKBUOOLOFAM-HUUCEWRRSA-N
MW337.44 g/mol
LogP1.80
Rot. Bonds4

About 1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone

1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (PubChem CID 98214711) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
PubChem CID98214711
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2[C@@H]3CC[C@@H]2COC3)cc1
InChIInChI=1S/C17H23NO4S/c1-12(2)23(20,21)16-7-3-13(4-8-16)9-17(19)18-14-5-6-15(18)11-22-10-14/h3-4,7-8,12,14-15H,5-6,9-11H2,1-2H3/t14-,15-/m1/s1
InChIKeyZYGOKBUOOLOFAM-HUUCEWRRSA-N
XLogP1.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-(isopropylsulfonyl)phenyl)-N-(tetrahydro-2H-pyran-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 71796136
2-(4-Methylsulfonylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 56870070
1-(3-(Hydroxymethyl)morpholino)-2-(4-(isopropylsulfonyl)phenyl)ethanone
CID 71785833
1-((1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-(isopropylsulfonyl)phenyl)ethanone
CID 71795948
2-(4-(isopropylsulfonyl)phenyl)-N-(tetrahydro-2H-pyran-4-yl)-N-(2-(thiophen-2-yl)ethyl)acetamide
CID 76147286
3-(4-(Methylsulfonyl)phenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 91624570
2-(benzenesulfonyl)-1-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone
CID 10872429
(4R)-4-benzyl-3-[(2R)-2-[4-(methylsulfonyl)phenyl]-3-(tetrahydro-2H-pyran-4-yl)propanoyl]-1,3-oxazolidin-2-one
CID 67486811
(4R)-4-benzyl-3-[(2S)-2-[4-(methylsulfonyl)phenyl]-3-(tetrahydro-2H-pyran-4-yl)propanoyl]-1,3-oxazolidin-2-one
CID 67486873
(S)-4-benzyl-3-[2-(4-methanesulfonyl-phenyl)-acetyl]-oxazolidin-2-one
CID 67955755
4-Benzyl-3-[2-(4-methylsulfonylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 67955756
2-(Benzenesulfonyl)-1-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)ethanone
CID 85296892

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The IUPAC name of 1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (CID 98214711) is 1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is CC(C)S(=O)(=O)c1ccc(CC(=O)N2[C@@H]3CC[C@@H]2COC3)cc1.
What is the InChIKey of 1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The InChIKey is ZYGOKBUOOLOFAM-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-12(2)23(20,21)16-7-3-13(4-8-16)9-17(19)18-14-5-6-15(18)11-22-10-14/h3-4,7-8,12,14-15H,5-6,9-11H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of 1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone has a molecular weight of 337.44 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 98214711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).