1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-thiophen-2-ylbutan-1-one

C16H23NO3S — CID 70763823

IUPAC1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CCC2(CC1)[C@H](O)C[C@@H]2O
InChIInChI=1S/C16H23NO3S/c18-13-11-14(19)16(13)6-8-17(9-7-16)15(20)5-1-3-12-4-2-10-21-12/h2,4,10,13-14,18-19H,1,3,5-9,11H2/t13-,14+
InChIKeyWCDZYNXVNPDCNR-OKILXGFUSA-N
MW309.43 g/mol
LogP1.81
Rot. Bonds4

About 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-thiophen-2-ylbutan-1-one

1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 70763823) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID70763823
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CCC2(CC1)[C@H](O)C[C@@H]2O
InChIInChI=1S/C16H23NO3S/c18-13-11-14(19)16(13)6-8-17(9-7-16)15(20)5-1-3-12-4-2-10-21-12/h2,4,10,13-14,18-19H,1,3,5-9,11H2/t13-,14+
InChIKeyWCDZYNXVNPDCNR-OKILXGFUSA-N
XLogP1.81
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-thiophen-2-ylbutan-1-one with MolForge

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Related Compounds

(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
(1R*,3S*)-7-[3-(2-thienyl)propanoyl]-7-azaspiro[3.5]nonane-1,3-diol
CID 72924164
2-Methyl-3-thiophen-2-yl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 112329034
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
[2-(5-Methylthiophen-2-yl)cyclopropyl]-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone
CID 112329208
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]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-thiophen-2-ylbutan-1-one (CID 70763823) is 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-thiophen-2-ylbutan-1-one is O=C(CCCc1cccs1)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]-4-thiophen-2-ylbutan-1-one?
The InChIKey is WCDZYNXVNPDCNR-OKILXGFUSA-N. The full InChI is InChI=1S/C16H23NO3S/c18-13-11-14(19)16(13)6-8-17(9-7-16)15(20)5-1-3-12-4-2-10-21-12/h2,4,10,13-14,18-19H,1,3,5-9,11H2/t13-,14+.
What are the key properties of 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-thiophen-2-ylbutan-1-one?
1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 309.43 g/mol, XLogP of 1.81, 4 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]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 70763823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).