[(1S,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate

C19H27NO3S — CID 102601409

IUPAC[(1S,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
SMILESCN1[C@H]2CC[C@H](OC(=O)[C@@](O)(c3cccs3)C3CCCC3)[C@@H]1CC2
InChIInChI=1S/C19H27NO3S/c1-20-14-8-10-15(20)16(11-9-14)23-18(21)19(22,13-5-2-3-6-13)17-7-4-12-24-17/h4,7,12-16,22H,2-3,5-6,8-11H2,1H3/t14-,15+,16+,19+/m1/s1
InChIKeyCVJANHUQCGTAOX-DRMAHVMPSA-N
MW349.50 g/mol
LogP3.29
Rot. Bonds4

About [(1S,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate

[(1S,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate (PubChem CID 102601409) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is [(1S,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[(1S,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
PubChem CID102601409
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name[(1S,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
SMILESCN1[C@H]2CC[C@H](OC(=O)[C@@](O)(c3cccs3)C3CCCC3)[C@@H]1CC2
InChIInChI=1S/C19H27NO3S/c1-20-14-8-10-15(20)16(11-9-14)23-18(21)19(22,13-5-2-3-6-13)17-7-4-12-24-17/h4,7,12-16,22H,2-3,5-6,8-11H2,1H3/t14-,15+,16+,19+/m1/s1
InChIKeyCVJANHUQCGTAOX-DRMAHVMPSA-N
XLogP3.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate with MolForge

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Related Compounds

[(1R,2R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 131882697
[(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 3049102
[(1R,2R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
CID 131882694
[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-cyclobutyl-2-hydroxy-2-phenylacetate
CID 90679467
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;methane
CID 159400023
[(1R,2R)-7-methyl-7-azabicyclo[2.2.1]heptan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66712620
[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 70004011
2-methylbut-3-yn-2-yl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 15752897
[(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide
CID 11454801
[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide
CID 69091748
7-azaspiro[3.5]nonan-2-yl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 122689779
[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 142151254

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?
The IUPAC name of [(1S,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate (CID 102601409) is [(1S,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate.
What is the SMILES notation for [(1S,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?
The canonical SMILES for [(1S,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate is CN1[C@H]2CC[C@H](OC(=O)[C@@](O)(c3cccs3)C3CCCC3)[C@@H]1CC2.
What is the InChIKey of [(1S,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?
The InChIKey is CVJANHUQCGTAOX-DRMAHVMPSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-20-14-8-10-15(20)16(11-9-14)23-18(21)19(22,13-5-2-3-6-13)17-7-4-12-24-17/h4,7,12-16,22H,2-3,5-6,8-11H2,1H3/t14-,15+,16+,19+/m1/s1.
What are the key properties of [(1S,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?
[(1S,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate has a molecular weight of 349.50 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate is sourced from PubChem (CID 102601409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).