8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride

C13H18ClNO2S — CID 70575107

IUPAC8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride
SMILESCN1C2CCC1C(c1cccs1)C(C(=O)O)C2.Cl
InChIInChI=1S/C13H17NO2S.ClH/c1-14-8-4-5-10(14)12(9(7-8)13(15)16)11-3-2-6-17-11;/h2-3,6,8-10,12H,4-5,7H2,1H3,(H,15,16);1H
InChIKeyVECTUCQPMBPFRO-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.82
Rot. Bonds2

About 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride

8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride (PubChem CID 70575107) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride
PubChem CID70575107
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride
SMILESCN1C2CCC1C(c1cccs1)C(C(=O)O)C2.Cl
InChIInChI=1S/C13H17NO2S.ClH/c1-14-8-4-5-10(14)12(9(7-8)13(15)16)11-3-2-6-17-11;/h2-3,6,8-10,12H,4-5,7H2,1H3,(H,15,16);1H
InChIKeyVECTUCQPMBPFRO-UHFFFAOYSA-N
XLogP2.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride?
The IUPAC name of 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride (CID 70575107) is 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride?
The canonical SMILES for 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride is CN1C2CCC1C(c1cccs1)C(C(=O)O)C2.Cl.
What is the InChIKey of 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride?
The InChIKey is VECTUCQPMBPFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S.ClH/c1-14-8-4-5-10(14)12(9(7-8)13(15)16)11-3-2-6-17-11;/h2-3,6,8-10,12H,4-5,7H2,1H3,(H,15,16);1H.
What are the key properties of 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride?
8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride has a molecular weight of 287.81 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 70575107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).