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

C16H20N2O2S — CID 90680134

IUPACmethyl (1R,2S,3S,5R)-8-(2-cyanoethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1cccs1)N2CCC#N
InChIInChI=1S/C16H20N2O2S/c1-20-16(19)12-10-11-5-6-13(18(11)8-3-7-17)15(12)14-4-2-9-21-14/h2,4,9,11-13,15H,3,5-6,8,10H2,1H3/t11-,12+,13-,15+/m1/s1
InChIKeyJHIZUTJSTLWLHX-COMQUAJESA-N
MW304.41 g/mol
LogP2.77
Rot. Bonds4

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

methyl (1R,2S,3S,5R)-8-(2-cyanoethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 90680134) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is methyl (1R,2S,3S,5R)-8-(2-cyanoethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5R)-8-(2-cyanoethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID90680134
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Namemethyl (1R,2S,3S,5R)-8-(2-cyanoethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1cccs1)N2CCC#N
InChIInChI=1S/C16H20N2O2S/c1-20-16(19)12-10-11-5-6-13(18(11)8-3-7-17)15(12)14-4-2-9-21-14/h2,4,9,11-13,15H,3,5-6,8,10H2,1H3/t11-,12+,13-,15+/m1/s1
InChIKeyJHIZUTJSTLWLHX-COMQUAJESA-N
XLogP2.77
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,5R)-8-(2-cyanoethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl (1R,2S,3S,5R)-8-(2-cyanoethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 90680134) is methyl (1R,2S,3S,5R)-8-(2-cyanoethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,5R)-8-(2-cyanoethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,5R)-8-(2-cyanoethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate is COC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1cccs1)N2CCC#N.
What is the InChIKey of methyl (1R,2S,3S,5R)-8-(2-cyanoethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is JHIZUTJSTLWLHX-COMQUAJESA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-20-16(19)12-10-11-5-6-13(18(11)8-3-7-17)15(12)14-4-2-9-21-14/h2,4,9,11-13,15H,3,5-6,8,10H2,1H3/t11-,12+,13-,15+/m1/s1.
What are the key properties of methyl (1R,2S,3S,5R)-8-(2-cyanoethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
methyl (1R,2S,3S,5R)-8-(2-cyanoethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 304.41 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,5R)-8-(2-cyanoethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 90680134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).