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

C18H27NO4S — CID 72891916

IUPAC1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CCC2(CC1)[C@H](O)C[C@@H]2OCCO
InChIInChI=1S/C18H27NO4S/c20-10-11-23-16-13-15(21)18(16)6-8-19(9-7-18)17(22)5-1-3-14-4-2-12-24-14/h2,4,12,15-16,20-21H,1,3,5-11,13H2/t15-,16+/m1/s1
InChIKeyRPXDMGGDQOYNIT-CVEARBPZSA-N
MW353.48 g/mol
LogP1.82
Rot. Bonds7

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

1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 72891916) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID72891916
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Name1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CCC2(CC1)[C@H](O)C[C@@H]2OCCO
InChIInChI=1S/C18H27NO4S/c20-10-11-23-16-13-15(21)18(16)6-8-19(9-7-18)17(22)5-1-3-14-4-2-12-24-14/h2,4,12,15-16,20-21H,1,3,5-11,13H2/t15-,16+/m1/s1
InChIKeyRPXDMGGDQOYNIT-CVEARBPZSA-N
XLogP1.82
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

{3-(Cyclopropylmethyl)-1-[3-(2-thienyl)propanoyl]-3-piperidinyl}methanol
CID 72888762
(1R*,3S*)-3-(2-hydroxyethoxy)-7-[(5-methyl-2-thienyl)carbonyl]-7-azaspiro[3.5]nonan-1-ol
CID 72940486
(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
1-[4-(Hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 54878254
Ethyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)piperidine-4-carboxylate
CID 60340325
1-[3-(2-Hydroxyethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 62358113
1-[3-(2-Hydroxyethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 62371638
1-(5-{[(1S*,3R*)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]non-7-yl]carbonyl}-2-thienyl)ethanone
CID 70719325
(1R*,3S*)-3-methoxy-3-methyl-7-[3-(3-thienyl)propanoyl]-7-azaspiro[3.5]nonan-1-ol
CID 70751830
(1R*,3S*)-7-[4-(2-thienyl)butanoyl]-7-azaspiro[3.5]nonane-1,3-diol
CID 70763823

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-thiophen-2-ylbutan-1-one (CID 72891916) is 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-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]2OCCO.
What is the InChIKey of 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is RPXDMGGDQOYNIT-CVEARBPZSA-N. The full InChI is InChI=1S/C18H27NO4S/c20-10-11-23-16-13-15(21)18(16)6-8-19(9-7-18)17(22)5-1-3-14-4-2-12-24-14/h2,4,12,15-16,20-21H,1,3,5-11,13H2/t15-,16+/m1/s1.
What are the key properties of 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-thiophen-2-ylbutan-1-one?
1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 353.48 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 72891916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).