(3R,5S)-7-cyclopropylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane

C16H22N2O4S — CID 97420002

IUPAC(3R,5S)-7-cyclopropylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
SMILESO=S(=O)(C1CC1)N1CC[C@]2(C[C@@H](OCc3cccnc3)CO2)C1
InChIInChI=1S/C16H22N2O4S/c19-23(20,15-3-4-15)18-7-5-16(12-18)8-14(11-22-16)21-10-13-2-1-6-17-9-13/h1-2,6,9,14-15H,3-5,7-8,10-12H2/t14-,16+/m1/s1
InChIKeyQWGDQYPYIFJXGT-ZBFHGGJFSA-N
MW338.43 g/mol
LogP1.32
Rot. Bonds5

About (3R,5S)-7-cyclopropylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane

(3R,5S)-7-cyclopropylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane (PubChem CID 97420002) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is (3R,5S)-7-cyclopropylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name(3R,5S)-7-cyclopropylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
PubChem CID97420002
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name(3R,5S)-7-cyclopropylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
SMILESO=S(=O)(C1CC1)N1CC[C@]2(C[C@@H](OCc3cccnc3)CO2)C1
InChIInChI=1S/C16H22N2O4S/c19-23(20,15-3-4-15)18-7-5-16(12-18)8-14(11-22-16)21-10-13-2-1-6-17-9-13/h1-2,6,9,14-15H,3-5,7-8,10-12H2/t14-,16+/m1/s1
InChIKeyQWGDQYPYIFJXGT-ZBFHGGJFSA-N
XLogP1.32
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,5R)-7-cyclopropylsulfonyl-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 124520551
8-cyclopropylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 131644438
8-cyclopropylsulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane
CID 118745503
(3R,5S)-9-methylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155860677
cyclopropyl-[(3S,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419741
pyridin-3-yl-[(3S)-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97418982
8-(2-phenylethyl)-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 131643166
(3R,5S)-9-cyclopropylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155836170
phenyl-[(3R)-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97418986
3-(pyridin-3-ylmethoxy)-7-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane
CID 134071058
(3S,5S)-3-(pyridin-3-ylmethoxy)-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155863457
(3S)-3-(pyridin-3-ylmethoxy)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97394954

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-cyclopropylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of (3R,5S)-7-cyclopropylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane (CID 97420002) is (3R,5S)-7-cyclopropylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for (3R,5S)-7-cyclopropylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for (3R,5S)-7-cyclopropylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane is O=S(=O)(C1CC1)N1CC[C@]2(C[C@@H](OCc3cccnc3)CO2)C1.
What is the InChIKey of (3R,5S)-7-cyclopropylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane?
The InChIKey is QWGDQYPYIFJXGT-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H22N2O4S/c19-23(20,15-3-4-15)18-7-5-16(12-18)8-14(11-22-16)21-10-13-2-1-6-17-9-13/h1-2,6,9,14-15H,3-5,7-8,10-12H2/t14-,16+/m1/s1.
What are the key properties of (3R,5S)-7-cyclopropylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane?
(3R,5S)-7-cyclopropylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane has a molecular weight of 338.43 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-cyclopropylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 97420002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).