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

C14H20ClNO2S — CID 3051996

IUPACmethyl 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
SMILESCOC(=O)C1CC2CCC(C1c1cccs1)N2C.Cl
InChIInChI=1S/C14H19NO2S.ClH/c1-15-9-5-6-11(15)13(12-4-3-7-18-12)10(8-9)14(16)17-2;/h3-4,7,9-11,13H,5-6,8H2,1-2H3;1H
InChIKeyDIPRVHGFSQWIOK-UHFFFAOYSA-N
MW301.84 g/mol
LogP2.91
Rot. Bonds2

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

methyl 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride (PubChem CID 3051996) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is methyl 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
PubChem CID3051996
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Namemethyl 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
SMILESCOC(=O)C1CC2CCC(C1c1cccs1)N2C.Cl
InChIInChI=1S/C14H19NO2S.ClH/c1-15-9-5-6-11(15)13(12-4-3-7-18-12)10(8-9)14(16)17-2;/h3-4,7,9-11,13H,5-6,8H2,1-2H3;1H
InChIKeyDIPRVHGFSQWIOK-UHFFFAOYSA-N
XLogP2.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
The IUPAC name of methyl 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride (CID 3051996) is methyl 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride is COC(=O)C1CC2CCC(C1c1cccs1)N2C.Cl.
What is the InChIKey of methyl 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
The InChIKey is DIPRVHGFSQWIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S.ClH/c1-15-9-5-6-11(15)13(12-4-3-7-18-12)10(8-9)14(16)17-2;/h3-4,7,9-11,13H,5-6,8H2,1-2H3;1H.
What are the key properties of methyl 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
methyl 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride has a molecular weight of 301.84 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride is sourced from PubChem (CID 3051996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).