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

C16H23NO2S — CID 90680146

IUPACpropyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCCOC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1cccs1)N2C
InChIInChI=1S/C16H23NO2S/c1-3-8-19-16(18)12-10-11-6-7-13(17(11)2)15(12)14-5-4-9-20-14/h4-5,9,11-13,15H,3,6-8,10H2,1-2H3/t11-,12+,13-,15+/m1/s1
InChIKeyKJXCNMRIIHJWCB-COMQUAJESA-N
MW293.43 g/mol
LogP3.27
Rot. Bonds4

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

propyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 90680146) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is propyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namepropyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID90680146
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Namepropyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCCOC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1cccs1)N2C
InChIInChI=1S/C16H23NO2S/c1-3-8-19-16(18)12-10-11-6-7-13(17(11)2)15(12)14-5-4-9-20-14/h4-5,9,11-13,15H,3,6-8,10H2,1-2H3/t11-,12+,13-,15+/m1/s1
InChIKeyKJXCNMRIIHJWCB-COMQUAJESA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of propyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 90680146) is propyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for propyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for propyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate is CCCOC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1cccs1)N2C.
What is the InChIKey of propyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is KJXCNMRIIHJWCB-COMQUAJESA-N. The full InChI is InChI=1S/C16H23NO2S/c1-3-8-19-16(18)12-10-11-6-7-13(17(11)2)15(12)14-5-4-9-20-14/h4-5,9,11-13,15H,3,6-8,10H2,1-2H3/t11-,12+,13-,15+/m1/s1.
What are the key properties of propyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
propyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 293.43 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 90680146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).