(3S)-8-methylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane

C15H22N2O4S — CID 97474987

IUPAC(3S)-8-methylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
SMILESCS(=O)(=O)N1CCC2(CC1)C[C@H](OCc1ccncc1)CO2
InChIInChI=1S/C15H22N2O4S/c1-22(18,19)17-8-4-15(5-9-17)10-14(12-21-15)20-11-13-2-6-16-7-3-13/h2-3,6-7,14H,4-5,8-12H2,1H3/t14-/m0/s1
InChIKeyHEAFLHDBMTUSGL-AWEZNQCLSA-N
MW326.42 g/mol
LogP1.18
Rot. Bonds4

About (3S)-8-methylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane

(3S)-8-methylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane (PubChem CID 97474987) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is (3S)-8-methylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-8-methylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
PubChem CID97474987
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name(3S)-8-methylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
SMILESCS(=O)(=O)N1CCC2(CC1)C[C@H](OCc1ccncc1)CO2
InChIInChI=1S/C15H22N2O4S/c1-22(18,19)17-8-4-15(5-9-17)10-14(12-21-15)20-11-13-2-6-16-7-3-13/h2-3,6-7,14H,4-5,8-12H2,1H3/t14-/m0/s1
InChIKeyHEAFLHDBMTUSGL-AWEZNQCLSA-N
XLogP1.18
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-cyclopropylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 131644438
2-(dimethylamino)-1-[3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 131641585
(3R)-8-(cyclobutylmethyl)-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97419083
8-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 131639785
(3S)-8-[(3-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97419069
(3S)-8-(furan-2-ylmethyl)-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97419037
(3R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
CID 97477913
(3R,5S)-7-cyclopropylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
CID 97420002
(3R)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97419078
(3R,5S)-9-cyclopropylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155836170
8-(5-fluoropyrimidin-2-yl)-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171696400
1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-thiophen-2-ylethanone
CID 97420030

Frequently Asked Questions

What is the IUPAC name of (3S)-8-methylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (3S)-8-methylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane (CID 97474987) is (3S)-8-methylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3S)-8-methylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3S)-8-methylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane is CS(=O)(=O)N1CCC2(CC1)C[C@H](OCc1ccncc1)CO2.
What is the InChIKey of (3S)-8-methylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is HEAFLHDBMTUSGL-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-22(18,19)17-8-4-15(5-9-17)10-14(12-21-15)20-11-13-2-6-16-7-3-13/h2-3,6-7,14H,4-5,8-12H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-8-methylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane?
(3S)-8-methylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 326.42 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-methylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 97474987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).