1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-2-ylpropan-1-one

C14H19NO2S — CID 29183980

IUPAC1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1[C@@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C14H19NO2S/c16-12-8-10-3-4-11(9-12)15(10)14(17)6-5-13-2-1-7-18-13/h1-2,7,10-12,16H,3-6,8-9H2/t10-,11+,12?
InChIKeyVPLRSUDULJHLOY-FOSCPWQOSA-N
MW265.38 g/mol
LogP2.19
Rot. Bonds3

About 1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-2-ylpropan-1-one

1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 29183980) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID29183980
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1[C@@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C14H19NO2S/c16-12-8-10-3-4-11(9-12)15(10)14(17)6-5-13-2-1-7-18-13/h1-2,7,10-12,16H,3-6,8-9H2/t10-,11+,12?
InChIKeyVPLRSUDULJHLOY-FOSCPWQOSA-N
XLogP2.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-2-ylpropan-1-one (CID 29183980) is 1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-2-ylpropan-1-one is O=C(CCc1cccs1)N1[C@@H]2CC[C@H]1CC(O)C2.
What is the InChIKey of 1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is VPLRSUDULJHLOY-FOSCPWQOSA-N. The full InChI is InChI=1S/C14H19NO2S/c16-12-8-10-3-4-11(9-12)15(10)14(17)6-5-13-2-1-7-18-13/h1-2,7,10-12,16H,3-6,8-9H2/t10-,11+,12?.
What are the key properties of 1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-2-ylpropan-1-one?
1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 265.38 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 29183980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).