methyl (1R,2S,3S,5R)-8-(2-hydroxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride

C15H22ClNO3S — CID 90679965

IUPACmethyl (1R,2S,3S,5R)-8-(2-hydroxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1cccs1)N2CCO.Cl
InChIInChI=1S/C15H21NO3S.ClH/c1-19-15(18)11-9-10-4-5-12(16(10)6-7-17)14(11)13-3-2-8-20-13;/h2-3,8,10-12,14,17H,4-7,9H2,1H3;1H/t10-,11+,12-,14+;/m1./s1
InChIKeyXHDOFGDOTJQFTQ-BCFQZIAZSA-N
MW331.87 g/mol
LogP2.27
Rot. Bonds4

About methyl (1R,2S,3S,5R)-8-(2-hydroxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride

methyl (1R,2S,3S,5R)-8-(2-hydroxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride (PubChem CID 90679965) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is methyl (1R,2S,3S,5R)-8-(2-hydroxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5R)-8-(2-hydroxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
PubChem CID90679965
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Namemethyl (1R,2S,3S,5R)-8-(2-hydroxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1cccs1)N2CCO.Cl
InChIInChI=1S/C15H21NO3S.ClH/c1-19-15(18)11-9-10-4-5-12(16(10)6-7-17)14(11)13-3-2-8-20-13;/h2-3,8,10-12,14,17H,4-7,9H2,1H3;1H/t10-,11+,12-,14+;/m1./s1
InChIKeyXHDOFGDOTJQFTQ-BCFQZIAZSA-N
XLogP2.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1R,2S,3S,5R)-8-(2-hydroxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,5R)-8-(2-hydroxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
The IUPAC name of methyl (1R,2S,3S,5R)-8-(2-hydroxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride (CID 90679965) is methyl (1R,2S,3S,5R)-8-(2-hydroxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl (1R,2S,3S,5R)-8-(2-hydroxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
The canonical SMILES for methyl (1R,2S,3S,5R)-8-(2-hydroxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride is COC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1cccs1)N2CCO.Cl.
What is the InChIKey of methyl (1R,2S,3S,5R)-8-(2-hydroxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
The InChIKey is XHDOFGDOTJQFTQ-BCFQZIAZSA-N. The full InChI is InChI=1S/C15H21NO3S.ClH/c1-19-15(18)11-9-10-4-5-12(16(10)6-7-17)14(11)13-3-2-8-20-13;/h2-3,8,10-12,14,17H,4-7,9H2,1H3;1H/t10-,11+,12-,14+;/m1./s1.
What are the key properties of methyl (1R,2S,3S,5R)-8-(2-hydroxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
methyl (1R,2S,3S,5R)-8-(2-hydroxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride has a molecular weight of 331.87 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,5R)-8-(2-hydroxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride is sourced from PubChem (CID 90679965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).