1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenyl)sulfanylethanone

C16H21NO3S — CID 131903155

IUPAC1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenyl)sulfanylethanone
SMILESCOc1cccc(SCC(=O)N2[C@@H]3CC[C@H]2CC(O)C3)c1
InChIInChI=1S/C16H21NO3S/c1-20-14-3-2-4-15(9-14)21-10-16(19)17-11-5-6-12(17)8-13(18)7-11/h2-4,9,11-13,18H,5-8,10H2,1H3/t11-,12+,13?
InChIKeyZGJYANLQTZCVAC-FUNVUKJBSA-N
MW307.41 g/mol
LogP2.30
Rot. Bonds4

About 1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenyl)sulfanylethanone

1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenyl)sulfanylethanone (PubChem CID 131903155) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenyl)sulfanylethanone
PubChem CID131903155
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenyl)sulfanylethanone
SMILESCOc1cccc(SCC(=O)N2[C@@H]3CC[C@H]2CC(O)C3)c1
InChIInChI=1S/C16H21NO3S/c1-20-14-3-2-4-15(9-14)21-10-16(19)17-11-5-6-12(17)8-13(18)7-11/h2-4,9,11-13,18H,5-8,10H2,1H3/t11-,12+,13?
InChIKeyZGJYANLQTZCVAC-FUNVUKJBSA-N
XLogP2.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenyl)sulfanylethanone with MolForge

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Related Compounds

1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 76952541
1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 39044812
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 119634037
(2S,4S)-4-amino-1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 70754592
1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 119357019
(2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115400
N-(1-cyclopropylpyrrolidin-3-yl)-2-(3-methoxyphenyl)sulfanylacetamide
CID 47937957
2-(3-methoxyphenyl)sulfanyl-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 131909461
2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 63763939
1-[(4R)-8-hydroxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 99785060
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3-methoxyphenyl)sulfanylacetamide
CID 119458861
(2-oxocyclohexyl) 2-(3-methoxyphenyl)sulfanylacetate
CID 75416810

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenyl)sulfanylethanone?
The IUPAC name of 1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenyl)sulfanylethanone (CID 131903155) is 1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenyl)sulfanylethanone.
What is the SMILES notation for 1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenyl)sulfanylethanone?
The canonical SMILES for 1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenyl)sulfanylethanone is COc1cccc(SCC(=O)N2[C@@H]3CC[C@H]2CC(O)C3)c1.
What is the InChIKey of 1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenyl)sulfanylethanone?
The InChIKey is ZGJYANLQTZCVAC-FUNVUKJBSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-20-14-3-2-4-15(9-14)21-10-16(19)17-11-5-6-12(17)8-13(18)7-11/h2-4,9,11-13,18H,5-8,10H2,1H3/t11-,12+,13?.
What are the key properties of 1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenyl)sulfanylethanone?
1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenyl)sulfanylethanone has a molecular weight of 307.41 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenyl)sulfanylethanone is sourced from PubChem (CID 131903155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).