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

C19H31NO5S2 — CID 90679959

IUPACmethanesulfonic acid;methyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCCCCN1[C@@H]2CC[C@@H]1[C@@H](c1cccs1)[C@@H](C(=O)OC)C2.CS(=O)(=O)O
InChIInChI=1S/C18H27NO2S.CH4O3S/c1-3-4-5-10-19-13-8-9-15(19)17(16-7-6-11-22-16)14(12-13)18(20)21-2;1-5(2,3)4/h6-7,11,13-15,17H,3-5,8-10,12H2,1-2H3;1H3,(H,2,3,4)/t13-,14+,15-,17+;/m1./s1
InChIKeyHEJDBGMHJGBLBA-PSDBAABZSA-N
MW417.59 g/mol
LogP3.55
Rot. Bonds6

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

methanesulfonic acid;methyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 90679959) has the molecular formula C19H31NO5S2 and a molecular weight of 417.59 g/mol. Its IUPAC name is methanesulfonic acid;methyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethanesulfonic acid;methyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID90679959
Molecular FormulaC19H31NO5S2
Molecular Weight417.59 g/mol
Exact Mass417.16
IUPAC Namemethanesulfonic acid;methyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCCCCN1[C@@H]2CC[C@@H]1[C@@H](c1cccs1)[C@@H](C(=O)OC)C2.CS(=O)(=O)O
InChIInChI=1S/C18H27NO2S.CH4O3S/c1-3-4-5-10-19-13-8-9-15(19)17(16-7-6-11-22-16)14(12-13)18(20)21-2;1-5(2,3)4/h6-7,11,13-15,17H,3-5,8-10,12H2,1-2H3;1H3,(H,2,3,4)/t13-,14+,15-,17+;/m1./s1
InChIKeyHEJDBGMHJGBLBA-PSDBAABZSA-N
XLogP3.55
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;methyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methanesulfonic acid;methyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 90679959) is methanesulfonic acid;methyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methanesulfonic acid;methyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methanesulfonic acid;methyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate is CCCCCN1[C@@H]2CC[C@@H]1[C@@H](c1cccs1)[C@@H](C(=O)OC)C2.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;methyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is HEJDBGMHJGBLBA-PSDBAABZSA-N. The full InChI is InChI=1S/C18H27NO2S.CH4O3S/c1-3-4-5-10-19-13-8-9-15(19)17(16-7-6-11-22-16)14(12-13)18(20)21-2;1-5(2,3)4/h6-7,11,13-15,17H,3-5,8-10,12H2,1-2H3;1H3,(H,2,3,4)/t13-,14+,15-,17+;/m1./s1.
What are the key properties of methanesulfonic acid;methyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
methanesulfonic acid;methyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 417.59 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;methyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 90679959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).