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

C18H27NO2S — CID 90680147

IUPACpentyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCCCCOC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1cccs1)N2C
InChIInChI=1S/C18H27NO2S/c1-3-4-5-10-21-18(20)14-12-13-8-9-15(19(13)2)17(14)16-7-6-11-22-16/h6-7,11,13-15,17H,3-5,8-10,12H2,1-2H3/t13-,14+,15-,17+/m1/s1
InChIKeyIDZNWUMVEMYGRN-DLTWYDFYSA-N
MW321.49 g/mol
LogP4.05
Rot. Bonds6

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

pentyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 90680147) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is pentyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namepentyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID90680147
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Namepentyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCCCCOC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1cccs1)N2C
InChIInChI=1S/C18H27NO2S/c1-3-4-5-10-21-18(20)14-12-13-8-9-15(19(13)2)17(14)16-7-6-11-22-16/h6-7,11,13-15,17H,3-5,8-10,12H2,1-2H3/t13-,14+,15-,17+/m1/s1
InChIKeyIDZNWUMVEMYGRN-DLTWYDFYSA-N
XLogP4.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of pentyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 90680147) is pentyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for pentyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for pentyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate is CCCCCOC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1cccs1)N2C.
What is the InChIKey of pentyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is IDZNWUMVEMYGRN-DLTWYDFYSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-3-4-5-10-21-18(20)14-12-13-8-9-15(19(13)2)17(14)16-7-6-11-22-16/h6-7,11,13-15,17H,3-5,8-10,12H2,1-2H3/t13-,14+,15-,17+/m1/s1.
What are the key properties of pentyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
pentyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 321.49 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 90680147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).