(3R,5S)-9-ethylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-9-azaspiro[4.5]decane

C16H30N2O4S — CID 97482295

IUPAC(3R,5S)-9-ethylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-9-azaspiro[4.5]decane
SMILESCCS(=O)(=O)N1CCC[C@]2(C[C@@H](OCCN3CCCC3)CO2)C1
InChIInChI=1S/C16H30N2O4S/c1-2-23(19,20)18-9-5-6-16(14-18)12-15(13-22-16)21-11-10-17-7-3-4-8-17/h15H,2-14H2,1H3/t15-,16+/m1/s1
InChIKeySHZAYXLVNTXFQD-CVEARBPZSA-N
MW346.49 g/mol
LogP1.07
Rot. Bonds6

About (3R,5S)-9-ethylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-9-azaspiro[4.5]decane

(3R,5S)-9-ethylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-9-azaspiro[4.5]decane (PubChem CID 97482295) has the molecular formula C16H30N2O4S and a molecular weight of 346.49 g/mol. Its IUPAC name is (3R,5S)-9-ethylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3R,5S)-9-ethylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-9-azaspiro[4.5]decane
PubChem CID97482295
Molecular FormulaC16H30N2O4S
Molecular Weight346.49 g/mol
Exact Mass346.19
IUPAC Name(3R,5S)-9-ethylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-9-azaspiro[4.5]decane
SMILESCCS(=O)(=O)N1CCC[C@]2(C[C@@H](OCCN3CCCC3)CO2)C1
InChIInChI=1S/C16H30N2O4S/c1-2-23(19,20)18-9-5-6-16(14-18)12-15(13-22-16)21-11-10-17-7-3-4-8-17/h15H,2-14H2,1H3/t15-,16+/m1/s1
InChIKeySHZAYXLVNTXFQD-CVEARBPZSA-N
XLogP1.07
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,5R)-9-cyclobutyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-9-azaspiro[4.5]decane
CID 124911945
1-[(3R)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97477702
(3R,5S)-7-cyclopropylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155837381
(3S,5R)-3-(cyclopropylmethoxy)-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-sulfonamide
CID 124802411
(3S,5S)-3-ethoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[4.5]decane
CID 97419673
1-[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methylsulfonylethanone
CID 97419688
[(3S,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone
CID 97476020
(3R)-8-ethylsulfonyl-3-(oxan-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97474992
(3R,5S)-7-ethylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124520023
(3R,5R)-7-ethylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124520024
[(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 97419485
(3R)-8-(pyridin-3-ylmethyl)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97475098

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-9-ethylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3R,5S)-9-ethylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-9-azaspiro[4.5]decane (CID 97482295) is (3R,5S)-9-ethylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3R,5S)-9-ethylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3R,5S)-9-ethylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-9-azaspiro[4.5]decane is CCS(=O)(=O)N1CCC[C@]2(C[C@@H](OCCN3CCCC3)CO2)C1.
What is the InChIKey of (3R,5S)-9-ethylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is SHZAYXLVNTXFQD-CVEARBPZSA-N. The full InChI is InChI=1S/C16H30N2O4S/c1-2-23(19,20)18-9-5-6-16(14-18)12-15(13-22-16)21-11-10-17-7-3-4-8-17/h15H,2-14H2,1H3/t15-,16+/m1/s1.
What are the key properties of (3R,5S)-9-ethylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-9-azaspiro[4.5]decane?
(3R,5S)-9-ethylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 346.49 g/mol, XLogP of 1.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-9-ethylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97482295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).