(3R,5R)-9-cyclopropylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane

C15H21N3O4S — CID 97489058

IUPAC(3R,5R)-9-cyclopropylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane
SMILESO=S(=O)(C1CC1)N1CCC[C@@]2(C[C@@H](Oc3ncccn3)CO2)C1
InChIInChI=1S/C15H21N3O4S/c19-23(20,13-3-4-13)18-8-1-5-15(11-18)9-12(10-21-15)22-14-16-6-2-7-17-14/h2,6-7,12-13H,1,3-5,8-11H2/t12-,15-/m1/s1
InChIKeySRYUVHIDZSMBRF-IUODEOHRSA-N
MW339.42 g/mol
LogP0.97
Rot. Bonds4

About (3R,5R)-9-cyclopropylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane

(3R,5R)-9-cyclopropylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane (PubChem CID 97489058) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is (3R,5R)-9-cyclopropylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3R,5R)-9-cyclopropylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane
PubChem CID97489058
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name(3R,5R)-9-cyclopropylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane
SMILESO=S(=O)(C1CC1)N1CCC[C@@]2(C[C@@H](Oc3ncccn3)CO2)C1
InChIInChI=1S/C15H21N3O4S/c19-23(20,13-3-4-13)18-8-1-5-15(11-18)9-12(10-21-15)22-14-16-6-2-7-17-14/h2,6-7,12-13H,1,3-5,8-11H2/t12-,15-/m1/s1
InChIKeySRYUVHIDZSMBRF-IUODEOHRSA-N
XLogP0.97
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,5S)-7-methylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 124521699
(3S,5R)-7-cyclopropylsulfonyl-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 124520551
(3S,5S)-7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 124520570
(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
(3R,5S)-9-cyclopropylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155836170
9-(6-methylpyridazin-3-yl)-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane
CID 134074991
8-cyclopropylsulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane
CID 118745503
9-(pyridin-3-ylmethyl)-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane
CID 131660794
(5-methyl-1H-pyrazol-3-yl)-[(3S,5R)-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97489041
(3R,5S)-7-cyclopropylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
CID 97420002
(3R,5S)-7-pyrazin-2-yl-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 97394443

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-9-cyclopropylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3R,5R)-9-cyclopropylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane (CID 97489058) is (3R,5R)-9-cyclopropylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3R,5R)-9-cyclopropylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3R,5R)-9-cyclopropylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane is O=S(=O)(C1CC1)N1CCC[C@@]2(C[C@@H](Oc3ncccn3)CO2)C1.
What is the InChIKey of (3R,5R)-9-cyclopropylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is SRYUVHIDZSMBRF-IUODEOHRSA-N. The full InChI is InChI=1S/C15H21N3O4S/c19-23(20,13-3-4-13)18-8-1-5-15(11-18)9-12(10-21-15)22-14-16-6-2-7-17-14/h2,6-7,12-13H,1,3-5,8-11H2/t12-,15-/m1/s1.
What are the key properties of (3R,5R)-9-cyclopropylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane?
(3R,5R)-9-cyclopropylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 339.42 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-9-cyclopropylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97489058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).