3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile

C16H22N2OS — CID 156602763

IUPAC3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile
SMILESN#CCC[C@@H]1CC[C@]2(CCCN(Cc3cccs3)C2)O1
InChIInChI=1S/C16H22N2OS/c17-9-1-4-14-6-8-16(19-14)7-3-10-18(13-16)12-15-5-2-11-20-15/h2,5,11,14H,1,3-4,6-8,10,12-13H2/t14-,16+/m1/s1
InChIKeyYKBVYEYHBGNCEU-ZBFHGGJFSA-N
MW290.43 g/mol
LogP3.57
Rot. Bonds4

About 3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile

3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile (PubChem CID 156602763) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile
PubChem CID156602763
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile
SMILESN#CCC[C@@H]1CC[C@]2(CCCN(Cc3cccs3)C2)O1
InChIInChI=1S/C16H22N2OS/c17-9-1-4-14-6-8-16(19-14)7-3-10-18(13-16)12-15-5-2-11-20-15/h2,5,11,14H,1,3-4,6-8,10,12-13H2/t14-,16+/m1/s1
InChIKeyYKBVYEYHBGNCEU-ZBFHGGJFSA-N
XLogP3.57
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile?
The IUPAC name of 3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile (CID 156602763) is 3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile.
What is the SMILES notation for 3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile?
The canonical SMILES for 3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile is N#CCC[C@@H]1CC[C@]2(CCCN(Cc3cccs3)C2)O1.
What is the InChIKey of 3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile?
The InChIKey is YKBVYEYHBGNCEU-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H22N2OS/c17-9-1-4-14-6-8-16(19-14)7-3-10-18(13-16)12-15-5-2-11-20-15/h2,5,11,14H,1,3-4,6-8,10,12-13H2/t14-,16+/m1/s1.
What are the key properties of 3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile?
3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile has a molecular weight of 290.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile is sourced from PubChem (CID 156602763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).