(3R,5S)-9-(benzenesulfonyl)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decane

C18H25NO4S — CID 97423041

IUPAC(3R,5S)-9-(benzenesulfonyl)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decane
SMILESO=S(=O)(c1ccccc1)N1CCC[C@]2(C[C@@H](OCC3CC3)CO2)C1
InChIInChI=1S/C18H25NO4S/c20-24(21,17-5-2-1-3-6-17)19-10-4-9-18(14-19)11-16(13-23-18)22-12-15-7-8-15/h1-3,5-6,15-16H,4,7-14H2/t16-,18+/m1/s1
InChIKeyLRDRBRFCBFBLDI-AEFFLSMTSA-N
MW351.47 g/mol
LogP2.43
Rot. Bonds5

About (3R,5S)-9-(benzenesulfonyl)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decane

(3R,5S)-9-(benzenesulfonyl)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decane (PubChem CID 97423041) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is (3R,5S)-9-(benzenesulfonyl)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3R,5S)-9-(benzenesulfonyl)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decane
PubChem CID97423041
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name(3R,5S)-9-(benzenesulfonyl)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decane
SMILESO=S(=O)(c1ccccc1)N1CCC[C@]2(C[C@@H](OCC3CC3)CO2)C1
InChIInChI=1S/C18H25NO4S/c20-24(21,17-5-2-1-3-6-17)19-10-4-9-18(14-19)11-16(13-23-18)22-12-15-7-8-15/h1-3,5-6,15-16H,4,7-14H2/t16-,18+/m1/s1
InChIKeyLRDRBRFCBFBLDI-AEFFLSMTSA-N
XLogP2.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Cyclopropylmethoxy)-9-(4-fluorobenzenesulfonyl)-1-oxa-9-azaspiro[5.5]undecane
CID 91907702
9-(4-Fluorophenyl)sulfonyl-4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecane
CID 91918122
(3R,5S)-9-(benzenesulfonyl)-3-methoxy-1-oxa-9-azaspiro[4.5]decane
CID 97419410
(3R,5S)-9-(benzenesulfonyl)-3-ethoxy-1-oxa-9-azaspiro[4.5]decane
CID 97419442
(3S,5S)-9-(benzenesulfonyl)-3-methoxy-1-oxa-9-azaspiro[4.5]decane
CID 97419645
(3S,5S)-9-(benzenesulfonyl)-3-ethoxy-1-oxa-9-azaspiro[4.5]decane
CID 97419674
(3S,5S)-9-(benzenesulfonyl)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decane
CID 97419703
(3R,5S)-7-(benzenesulfonyl)-3-(cyclopropylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
CID 97419934
8-(4-Fluorophenyl)sulfonyl-3-methoxy-1-oxa-8-azaspiro[4.5]decane
CID 118740863
3-Ethoxy-8-(4-fluorophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane
CID 118740865
3-Ethoxy-8-(3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane
CID 118741140
3-Ethoxy-8-(3-fluorophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane
CID 118741233

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-9-(benzenesulfonyl)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3R,5S)-9-(benzenesulfonyl)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decane (CID 97423041) is (3R,5S)-9-(benzenesulfonyl)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3R,5S)-9-(benzenesulfonyl)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3R,5S)-9-(benzenesulfonyl)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decane is O=S(=O)(c1ccccc1)N1CCC[C@]2(C[C@@H](OCC3CC3)CO2)C1.
What is the InChIKey of (3R,5S)-9-(benzenesulfonyl)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is LRDRBRFCBFBLDI-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H25NO4S/c20-24(21,17-5-2-1-3-6-17)19-10-4-9-18(14-19)11-16(13-23-18)22-12-15-7-8-15/h1-3,5-6,15-16H,4,7-14H2/t16-,18+/m1/s1.
What are the key properties of (3R,5S)-9-(benzenesulfonyl)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decane?
(3R,5S)-9-(benzenesulfonyl)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 351.47 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-9-(benzenesulfonyl)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97423041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).