benzyl 8-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxy-3-azabicyclo[3.2.1]octane-3-carboxylate

C26H31NO5S — CID 11684216

IUPACbenzyl 8-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxy-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1CC2CCC(C1)C2OC(=O)C(O)(c1cccs1)C1CCCC1
InChIInChI=1S/C26H31NO5S/c28-24(26(30,21-9-4-5-10-21)22-11-6-14-33-22)32-23-19-12-13-20(23)16-27(15-19)25(29)31-17-18-7-2-1-3-8-18/h1-3,6-8,11,14,19-21,23,30H,4-5,9-10,12-13,15-17H2
InChIKeyOBANBEIOTCPLQT-UHFFFAOYSA-N
MW469.60 g/mol
LogP4.72
Rot. Bonds6

About benzyl 8-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxy-3-azabicyclo[3.2.1]octane-3-carboxylate

benzyl 8-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxy-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 11684216) has the molecular formula C26H31NO5S and a molecular weight of 469.60 g/mol. Its IUPAC name is benzyl 8-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxy-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namebenzyl 8-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxy-3-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID11684216
Molecular FormulaC26H31NO5S
Molecular Weight469.60 g/mol
Exact Mass469.19
IUPAC Namebenzyl 8-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxy-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1CC2CCC(C1)C2OC(=O)C(O)(c1cccs1)C1CCCC1
InChIInChI=1S/C26H31NO5S/c28-24(26(30,21-9-4-5-10-21)22-11-6-14-33-22)32-23-19-12-13-20(23)16-27(15-19)25(29)31-17-18-7-2-1-3-8-18/h1-3,6-8,11,14,19-21,23,30H,4-5,9-10,12-13,15-17H2
InChIKeyOBANBEIOTCPLQT-UHFFFAOYSA-N
XLogP4.72
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 8-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxy-3-azabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 10281378
N-(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetamide
CID 24894657
benzyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
CID 27281884
benzyl 3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;hydrochloride
CID 127263572
benzyl 8-(methylamino)-3-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 156705167
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
[(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
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl 6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 118997388
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813

Frequently Asked Questions

What is the IUPAC name of benzyl 8-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxy-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of benzyl 8-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxy-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 11684216) is benzyl 8-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxy-3-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for benzyl 8-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxy-3-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for benzyl 8-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxy-3-azabicyclo[3.2.1]octane-3-carboxylate is O=C(OCc1ccccc1)N1CC2CCC(C1)C2OC(=O)C(O)(c1cccs1)C1CCCC1.
What is the InChIKey of benzyl 8-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxy-3-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is OBANBEIOTCPLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5S/c28-24(26(30,21-9-4-5-10-21)22-11-6-14-33-22)32-23-19-12-13-20(23)16-27(15-19)25(29)31-17-18-7-2-1-3-8-18/h1-3,6-8,11,14,19-21,23,30H,4-5,9-10,12-13,15-17H2.
What are the key properties of benzyl 8-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxy-3-azabicyclo[3.2.1]octane-3-carboxylate?
benzyl 8-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxy-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 469.60 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxy-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 11684216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).