1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylpropan-1-one

C15H21NO3S — CID 72924164

IUPAC1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCC2(CC1)[C@H](O)C[C@@H]2O
InChIInChI=1S/C15H21NO3S/c17-12-10-13(18)15(12)5-7-16(8-6-15)14(19)4-3-11-2-1-9-20-11/h1-2,9,12-13,17-18H,3-8,10H2/t12-,13+
InChIKeyWDMFVKMLOWQOPJ-BETUJISGSA-N
MW295.40 g/mol
LogP1.41
Rot. Bonds3

About 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylpropan-1-one

1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 72924164) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID72924164
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCC2(CC1)[C@H](O)C[C@@H]2O
InChIInChI=1S/C15H21NO3S/c17-12-10-13(18)15(12)5-7-16(8-6-15)14(19)4-3-11-2-1-9-20-11/h1-2,9,12-13,17-18H,3-8,10H2/t12-,13+
InChIKeyWDMFVKMLOWQOPJ-BETUJISGSA-N
XLogP1.41
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R*,3S*)-7-{[5-(ethylthio)-2-thienyl]carbonyl}-7-azaspiro[3.5]nonane-1,3-diol
CID 70710579
(3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[4-(2-thienyl)butanoyl]-4-piperidinol
CID 72879782
{3-(Cyclopropylmethyl)-1-[3-(2-thienyl)propanoyl]-3-piperidinyl}methanol
CID 72888762
(1R*,3S*)-3-(2-hydroxyethoxy)-7-[4-(2-thienyl)butanoyl]-7-azaspiro[3.5]nonan-1-ol
CID 72891916
(3-Hydroxyazetidin-1-yl)-(1-thiophen-2-ylcyclohexyl)methanone
CID 71919996
(1R*,3S*)-3-(2-hydroxyethoxy)-7-[3-(3-thienyl)propanoyl]-7-azaspiro[3.5]nonan-1-ol
CID 72853849
1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-thiophen-2-ylethanone
CID 72880866
2-Methyl-3-thiophen-2-yl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 112329034
2-Thiophen-2-yl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 112329047
3-Thiophen-2-yl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 112329086
4-Thiophen-2-yl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]butan-1-one
CID 112329198
4-(5-Methylthiophen-2-yl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]butan-1-one
CID 112329283

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylpropan-1-one (CID 72924164) is 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylpropan-1-one is O=C(CCc1cccs1)N1CCC2(CC1)[C@H](O)C[C@@H]2O.
What is the InChIKey of 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is WDMFVKMLOWQOPJ-BETUJISGSA-N. The full InChI is InChI=1S/C15H21NO3S/c17-12-10-13(18)15(12)5-7-16(8-6-15)14(19)4-3-11-2-1-9-20-11/h1-2,9,12-13,17-18H,3-8,10H2/t12-,13+.
What are the key properties of 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylpropan-1-one?
1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 295.40 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 72924164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).