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

C20H29NO3S — CID 3049097

IUPAC[(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
SMILESCN1[C@@H]2CC[C@H](OC(=O)[C@](O)(c3cccs3)C3CCCCC3)[C@H]1CC2
InChIInChI=1S/C20H29NO3S/c1-21-15-9-11-16(21)17(12-10-15)24-19(22)20(23,18-8-5-13-25-18)14-6-3-2-4-7-14/h5,8,13-17,23H,2-4,6-7,9-12H2,1H3/t15-,16+,17-,20+/m0/s1
InChIKeyWSRVGFQYBQVAJN-PFRQMTDMSA-N
MW363.52 g/mol
LogP3.68
Rot. Bonds4

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

[(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate (PubChem CID 3049097) has the molecular formula C20H29NO3S and a molecular weight of 363.52 g/mol. Its IUPAC name is [(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
PubChem CID3049097
Molecular FormulaC20H29NO3S
Molecular Weight363.52 g/mol
Exact Mass363.19
IUPAC Name[(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
SMILESCN1[C@@H]2CC[C@H](OC(=O)[C@](O)(c3cccs3)C3CCCCC3)[C@H]1CC2
InChIInChI=1S/C20H29NO3S/c1-21-15-9-11-16(21)17(12-10-15)24-19(22)20(23,18-8-5-13-25-18)14-6-3-2-4-7-14/h5,8,13-17,23H,2-4,6-7,9-12H2,1H3/t15-,16+,17-,20+/m0/s1
InChIKeyWSRVGFQYBQVAJN-PFRQMTDMSA-N
XLogP3.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Penthienate
CID 6067
(R)-Quinuclidin-3-yl 2-hydroxy-2,2-di(thiophen-2-yl)acetate
CID 44232927
(3R)-1-Azabicyclo[2.2.2]oct-3-yl(2S)-hydroxy(phenyl)2-thienylacetate
CID 44232930
(3R)-1-Azabicyclo[2.2.2]oct-3-yl(2S)-cyclopentyl(hydroxy)2-thienylacetate
CID 44232931
(3R)-1-Azabicyclo[2.2.2]oct-3-yl(2R)-hydroxy(phenyl)2-thienylacetate
CID 44236098
(3R)-1-Azabicyclo[2.2.2]oct-3-yl(2R)-cyclopentyl(hydroxy)2-thienylacetate
CID 44236099
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 44236335
Heteronium Bromide
CID 13964
Penthienate Bromide
CID 6066
2-(Diethylamino)ethyl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 24846938
2-(Diethylamino)ethyl (cyclopent-2-en-1-yl)(hydroxy)(thiophen-2-yl)acetate
CID 27275
1-Methylpiperidin-3-yl hydroxy(phenyl)(thiophen-2-yl)acetate--hydrogen chloride (1/1)
CID 37492

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate?
The IUPAC name of [(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate (CID 3049097) is [(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate.
What is the SMILES notation for [(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate?
The canonical SMILES for [(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate is CN1[C@@H]2CC[C@H](OC(=O)[C@](O)(c3cccs3)C3CCCCC3)[C@H]1CC2.
What is the InChIKey of [(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate?
The InChIKey is WSRVGFQYBQVAJN-PFRQMTDMSA-N. The full InChI is InChI=1S/C20H29NO3S/c1-21-15-9-11-16(21)17(12-10-15)24-19(22)20(23,18-8-5-13-25-18)14-6-3-2-4-7-14/h5,8,13-17,23H,2-4,6-7,9-12H2,1H3/t15-,16+,17-,20+/m0/s1.
What are the key properties of [(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate?
[(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate has a molecular weight of 363.52 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate is sourced from PubChem (CID 3049097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).