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

C14H20ClNO2S — CID 3051998

IUPACethyl 2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CC2CCC(N2)C1c1cccs1.Cl
InChIInChI=1S/C14H19NO2S.ClH/c1-2-17-14(16)10-8-9-5-6-11(15-9)13(10)12-4-3-7-18-12;/h3-4,7,9-11,13,15H,2,5-6,8H2,1H3;1H
InChIKeyOLPNWFMLQRQHIE-UHFFFAOYSA-N
MW301.84 g/mol
LogP2.96
Rot. Bonds3

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

ethyl 2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride (PubChem CID 3051998) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is ethyl 2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
PubChem CID3051998
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Nameethyl 2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CC2CCC(N2)C1c1cccs1.Cl
InChIInChI=1S/C14H19NO2S.ClH/c1-2-17-14(16)10-8-9-5-6-11(15-9)13(10)12-4-3-7-18-12;/h3-4,7,9-11,13,15H,2,5-6,8H2,1H3;1H
InChIKeyOLPNWFMLQRQHIE-UHFFFAOYSA-N
XLogP2.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride (CID 3051998) is ethyl 2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride is CCOC(=O)C1CC2CCC(N2)C1c1cccs1.Cl.
What is the InChIKey of ethyl 2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
The InChIKey is OLPNWFMLQRQHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S.ClH/c1-2-17-14(16)10-8-9-5-6-11(15-9)13(10)12-4-3-7-18-12;/h3-4,7,9-11,13,15H,2,5-6,8H2,1H3;1H.
What are the key properties of ethyl 2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
ethyl 2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride has a molecular weight of 301.84 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride is sourced from PubChem (CID 3051998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).