1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one

C15H26N2O5S — CID 109026724

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one
SMILESCN(CCC(=O)N1CCC2(CC1)OCCO2)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H26N2O5S/c1-16(13-3-11-23(19,20)12-13)6-2-14(18)17-7-4-15(5-8-17)21-9-10-22-15/h13H,2-12H2,1H3
InChIKeyGNUKBXGHXXZLTL-UHFFFAOYSA-N
MW346.45 g/mol
LogP-0.14
Rot. Bonds4

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one (PubChem CID 109026724) has the molecular formula C15H26N2O5S and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one
PubChem CID109026724
Molecular FormulaC15H26N2O5S
Molecular Weight346.45 g/mol
Exact Mass346.16
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one
SMILESCN(CCC(=O)N1CCC2(CC1)OCCO2)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H26N2O5S/c1-16(13-3-11-23(19,20)12-13)6-2-14(18)17-7-4-15(5-8-17)21-9-10-22-15/h13H,2-12H2,1H3
InChIKeyGNUKBXGHXXZLTL-UHFFFAOYSA-N
XLogP-0.14
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one (CID 109026724) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one is CN(CCC(=O)N1CCC2(CC1)OCCO2)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one?
The InChIKey is GNUKBXGHXXZLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O5S/c1-16(13-3-11-23(19,20)12-13)6-2-14(18)17-7-4-15(5-8-17)21-9-10-22-15/h13H,2-12H2,1H3.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one has a molecular weight of 346.45 g/mol, XLogP of -0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one is sourced from PubChem (CID 109026724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).