N-[8-(pyrrolidin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]ethanesulfinamide

C15H29N3O2S — CID 167205159

IUPACN-[8-(pyrrolidin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]ethanesulfinamide
SMILESCCS(=O)NC1COC2(CCN(CC3CCNC3)CC2)C1
InChIInChI=1S/C15H29N3O2S/c1-2-21(19)17-14-9-15(20-12-14)4-7-18(8-5-15)11-13-3-6-16-10-13/h13-14,16-17H,2-12H2,1H3
InChIKeyCLJKILGSAHPBOX-UHFFFAOYSA-N
MW315.48 g/mol
LogP0.49
Rot. Bonds5

About N-[8-(pyrrolidin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]ethanesulfinamide

N-[8-(pyrrolidin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]ethanesulfinamide (PubChem CID 167205159) has the molecular formula C15H29N3O2S and a molecular weight of 315.48 g/mol. Its IUPAC name is N-[8-(pyrrolidin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]ethanesulfinamide.

Molecular Properties

Compound NameN-[8-(pyrrolidin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]ethanesulfinamide
PubChem CID167205159
Molecular FormulaC15H29N3O2S
Molecular Weight315.48 g/mol
Exact Mass315.20
IUPAC NameN-[8-(pyrrolidin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]ethanesulfinamide
SMILESCCS(=O)NC1COC2(CCN(CC3CCNC3)CC2)C1
InChIInChI=1S/C15H29N3O2S/c1-2-21(19)17-14-9-15(20-12-14)4-7-18(8-5-15)11-13-3-6-16-10-13/h13-14,16-17H,2-12H2,1H3
InChIKeyCLJKILGSAHPBOX-UHFFFAOYSA-N
XLogP0.49
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[8-(pyrrolidin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]ethanesulfinamide?
The IUPAC name of N-[8-(pyrrolidin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]ethanesulfinamide (CID 167205159) is N-[8-(pyrrolidin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]ethanesulfinamide.
What is the SMILES notation for N-[8-(pyrrolidin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]ethanesulfinamide?
The canonical SMILES for N-[8-(pyrrolidin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]ethanesulfinamide is CCS(=O)NC1COC2(CCN(CC3CCNC3)CC2)C1.
What is the InChIKey of N-[8-(pyrrolidin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]ethanesulfinamide?
The InChIKey is CLJKILGSAHPBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2S/c1-2-21(19)17-14-9-15(20-12-14)4-7-18(8-5-15)11-13-3-6-16-10-13/h13-14,16-17H,2-12H2,1H3.
What are the key properties of N-[8-(pyrrolidin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]ethanesulfinamide?
N-[8-(pyrrolidin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]ethanesulfinamide has a molecular weight of 315.48 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(pyrrolidin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]ethanesulfinamide is sourced from PubChem (CID 167205159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).