(3S,5S)-7-methylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane

C12H17N3O4S — CID 124521699

IUPAC(3S,5S)-7-methylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
SMILESCS(=O)(=O)N1CC[C@]2(C[C@H](Oc3ncccn3)CO2)C1
InChIInChI=1S/C12H17N3O4S/c1-20(16,17)15-6-3-12(9-15)7-10(8-18-12)19-11-13-4-2-5-14-11/h2,4-5,10H,3,6-9H2,1H3/t10-,12-/m0/s1
InChIKeySSYCGYMSJLNBJI-JQWIXIFHSA-N
MW299.35 g/mol
LogP0.05
Rot. Bonds3

About (3S,5S)-7-methylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane

(3S,5S)-7-methylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane (PubChem CID 124521699) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is (3S,5S)-7-methylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name(3S,5S)-7-methylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
PubChem CID124521699
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name(3S,5S)-7-methylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
SMILESCS(=O)(=O)N1CC[C@]2(C[C@H](Oc3ncccn3)CO2)C1
InChIInChI=1S/C12H17N3O4S/c1-20(16,17)15-6-3-12(9-15)7-10(8-18-12)19-11-13-4-2-5-14-11/h2,4-5,10H,3,6-9H2,1H3/t10-,12-/m0/s1
InChIKeySSYCGYMSJLNBJI-JQWIXIFHSA-N
XLogP0.05
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5R)-9-cyclopropylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane
CID 97489058
(3S,5S)-7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 124520570
(3R,5S)-7-pyrazin-2-yl-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 97394443
7-(pyridin-4-ylmethyl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 134076700
(3S,5S)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 124520565
(3S,5R)-7-cyclopropylsulfonyl-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 124520551
(5-methyl-1H-pyrazol-3-yl)-[(3S,5R)-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97489041
9-(6-methylpyridazin-3-yl)-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane
CID 134074991
(3S)-8-methylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97474987
(3S,5S)-9-pyrazin-2-yl-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane
CID 97489007
1,2-oxazol-5-yl-[(3R,5R)-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97395407
(8R)-8-(4-methylpyrimidin-2-yl)oxy-2-methylsulfonyl-5-oxa-2-azaspiro[3.5]nonane
CID 124893679

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-7-methylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of (3S,5S)-7-methylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane (CID 124521699) is (3S,5S)-7-methylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for (3S,5S)-7-methylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for (3S,5S)-7-methylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane is CS(=O)(=O)N1CC[C@]2(C[C@H](Oc3ncccn3)CO2)C1.
What is the InChIKey of (3S,5S)-7-methylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane?
The InChIKey is SSYCGYMSJLNBJI-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-20(16,17)15-6-3-12(9-15)7-10(8-18-12)19-11-13-4-2-5-14-11/h2,4-5,10H,3,6-9H2,1H3/t10-,12-/m0/s1.
What are the key properties of (3S,5S)-7-methylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane?
(3S,5S)-7-methylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane has a molecular weight of 299.35 g/mol, XLogP of 0.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-7-methylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 124521699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).