1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylsulfanylpropan-1-one

C17H23NO2S — CID 122255246

IUPAC1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylsulfanylpropan-1-one
SMILESCOC1CC2CCC(C1)N2C(=O)CCSc1ccccc1
InChIInChI=1S/C17H23NO2S/c1-20-15-11-13-7-8-14(12-15)18(13)17(19)9-10-21-16-5-3-2-4-6-16/h2-6,13-15H,7-12H2,1H3
InChIKeyOIJFBJHHWRWMHE-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.34
Rot. Bonds5

About 1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylsulfanylpropan-1-one

1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylsulfanylpropan-1-one (PubChem CID 122255246) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylsulfanylpropan-1-one
PubChem CID122255246
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylsulfanylpropan-1-one
SMILESCOC1CC2CCC(C1)N2C(=O)CCSc1ccccc1
InChIInChI=1S/C17H23NO2S/c1-20-15-11-13-7-8-14(12-15)18(13)17(19)9-10-21-16-5-3-2-4-6-16/h2-6,13-15H,7-12H2,1H3
InChIKeyOIJFBJHHWRWMHE-UHFFFAOYSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-2-naphthalen-1-ylethanone
CID 122255438
1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one
CID 122255237
(E)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one
CID 122255198
methyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate
CID 19061809
(2S,4S)-4-hydroxy-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 64714756
2-(benzotriazol-1-yl)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 122255465
(2R)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 78922340
2-(4-fluorophenyl)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 122255205
(2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 122114673
2-[1-(3-phenylsulfanylpropanoyl)pyrrolidin-2-yl]acetic acid
CID 61371271
1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 122255260
2-ethyl-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791672

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylsulfanylpropan-1-one?
The IUPAC name of 1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylsulfanylpropan-1-one (CID 122255246) is 1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylsulfanylpropan-1-one.
What is the SMILES notation for 1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylsulfanylpropan-1-one?
The canonical SMILES for 1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylsulfanylpropan-1-one is COC1CC2CCC(C1)N2C(=O)CCSc1ccccc1.
What is the InChIKey of 1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylsulfanylpropan-1-one?
The InChIKey is OIJFBJHHWRWMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-20-15-11-13-7-8-14(12-15)18(13)17(19)9-10-21-16-5-3-2-4-6-16/h2-6,13-15H,7-12H2,1H3.
What are the key properties of 1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylsulfanylpropan-1-one?
1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylsulfanylpropan-1-one has a molecular weight of 305.44 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylsulfanylpropan-1-one is sourced from PubChem (CID 122255246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).