(3R,5S)-3-prop-2-enoxy-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane

C16H23NO2S — CID 97371548

IUPAC(3R,5S)-3-prop-2-enoxy-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
SMILESC=CCO[C@H]1CO[C@@]2(CCCN(Cc3cccs3)C2)C1
InChIInChI=1S/C16H23NO2S/c1-2-8-18-14-10-16(19-12-14)6-4-7-17(13-16)11-15-5-3-9-20-15/h2-3,5,9,14H,1,4,6-8,10-13H2/t14-,16+/m1/s1
InChIKeyZPDXWRGBFHNNDK-ZBFHGGJFSA-N
MW293.43 g/mol
LogP3.07
Rot. Bonds5

About (3R,5S)-3-prop-2-enoxy-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane

(3R,5S)-3-prop-2-enoxy-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane (PubChem CID 97371548) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is (3R,5S)-3-prop-2-enoxy-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3R,5S)-3-prop-2-enoxy-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
PubChem CID97371548
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name(3R,5S)-3-prop-2-enoxy-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
SMILESC=CCO[C@H]1CO[C@@]2(CCCN(Cc3cccs3)C2)C1
InChIInChI=1S/C16H23NO2S/c1-2-8-18-14-10-16(19-12-14)6-4-7-17(13-16)11-15-5-3-9-20-15/h2-3,5,9,14H,1,4,6-8,10-13H2/t14-,16+/m1/s1
InChIKeyZPDXWRGBFHNNDK-ZBFHGGJFSA-N
XLogP3.07
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,5R)-9-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decane
CID 98813564
(3R,5S)-3-(pyridin-3-ylmethoxy)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 97419500
(3S,5S)-3-(pyridin-3-ylmethoxy)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 97419730
(3S,5R)-9-[(5-methylfuran-2-yl)methyl]-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decane
CID 97371565
(3S,5S)-9-(cyclopropylmethyl)-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decane
CID 97371589
N,N-dimethyl-2-[[(3R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
CID 155828495
3-imidazol-1-yl-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 131641774
(3R,5R)-9-(oxan-4-ylmethyl)-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decane
CID 97371590
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 97419554
N,N-dimethyl-2-[[8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide
CID 131663033
(3S,5S)-3-pyridin-2-yloxy-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 97419752
[(3S,5S)-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridin-3-ylmethanone
CID 97489662

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-prop-2-enoxy-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3R,5S)-3-prop-2-enoxy-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane (CID 97371548) is (3R,5S)-3-prop-2-enoxy-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3R,5S)-3-prop-2-enoxy-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3R,5S)-3-prop-2-enoxy-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane is C=CCO[C@H]1CO[C@@]2(CCCN(Cc3cccs3)C2)C1.
What is the InChIKey of (3R,5S)-3-prop-2-enoxy-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is ZPDXWRGBFHNNDK-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-2-8-18-14-10-16(19-12-14)6-4-7-17(13-16)11-15-5-3-9-20-15/h2-3,5,9,14H,1,4,6-8,10-13H2/t14-,16+/m1/s1.
What are the key properties of (3R,5S)-3-prop-2-enoxy-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
(3R,5S)-3-prop-2-enoxy-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 293.43 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-prop-2-enoxy-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97371548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).