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

C13H18ClNO2S — CID 90679954

IUPACmethyl (1R,2S,3S,5R)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1C[C@H]2CC[C@@H](N2)[C@H]1c1cccs1.Cl
InChIInChI=1S/C13H17NO2S.ClH/c1-16-13(15)9-7-8-4-5-10(14-8)12(9)11-3-2-6-17-11;/h2-3,6,8-10,12,14H,4-5,7H2,1H3;1H/t8-,9+,10-,12+;/m1./s1
InChIKeyCSXCFTFNDLJGPR-VWEGRMDASA-N
MW287.81 g/mol
LogP2.57
Rot. Bonds2

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

methyl (1R,2S,3S,5R)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride (PubChem CID 90679954) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is methyl (1R,2S,3S,5R)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5R)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
PubChem CID90679954
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Namemethyl (1R,2S,3S,5R)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1C[C@H]2CC[C@@H](N2)[C@H]1c1cccs1.Cl
InChIInChI=1S/C13H17NO2S.ClH/c1-16-13(15)9-7-8-4-5-10(14-8)12(9)11-3-2-6-17-11;/h2-3,6,8-10,12,14H,4-5,7H2,1H3;1H/t8-,9+,10-,12+;/m1./s1
InChIKeyCSXCFTFNDLJGPR-VWEGRMDASA-N
XLogP2.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,5R)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
The IUPAC name of methyl (1R,2S,3S,5R)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride (CID 90679954) is methyl (1R,2S,3S,5R)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl (1R,2S,3S,5R)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
The canonical SMILES for methyl (1R,2S,3S,5R)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride is COC(=O)[C@H]1C[C@H]2CC[C@@H](N2)[C@H]1c1cccs1.Cl.
What is the InChIKey of methyl (1R,2S,3S,5R)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
The InChIKey is CSXCFTFNDLJGPR-VWEGRMDASA-N. The full InChI is InChI=1S/C13H17NO2S.ClH/c1-16-13(15)9-7-8-4-5-10(14-8)12(9)11-3-2-6-17-11;/h2-3,6,8-10,12,14H,4-5,7H2,1H3;1H/t8-,9+,10-,12+;/m1./s1.
What are the key properties of methyl (1R,2S,3S,5R)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
methyl (1R,2S,3S,5R)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride has a molecular weight of 287.81 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,5R)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride is sourced from PubChem (CID 90679954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).