N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine

C15H28N2O2S — CID 95212523

IUPACN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine
SMILESO=S1(=O)CC[C@H](CNC2CCC3(CCNCC3)CC2)C1
InChIInChI=1S/C15H28N2O2S/c18-20(19)10-3-13(12-20)11-17-14-1-4-15(5-2-14)6-8-16-9-7-15/h13-14,16-17H,1-12H2/t13-/m1/s1
InChIKeyMOUSMWMVMLMVGK-CYBMUJFWSA-N
MW300.47 g/mol
LogP1.32
Rot. Bonds3

About N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine

N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine (PubChem CID 95212523) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine.

Molecular Properties

Compound NameN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine
PubChem CID95212523
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC NameN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine
SMILESO=S1(=O)CC[C@H](CNC2CCC3(CCNCC3)CC2)C1
InChIInChI=1S/C15H28N2O2S/c18-20(19)10-3-13(12-20)11-17-14-1-4-15(5-2-14)6-8-16-9-7-15/h13-14,16-17H,1-12H2/t13-/m1/s1
InChIKeyMOUSMWMVMLMVGK-CYBMUJFWSA-N
XLogP1.32
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 61057897
4-tert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]cyclohexan-1-amine
CID 60733471
N-[(1,1-dioxothiolan-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79895783
N-[(1,1-dioxothiolan-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 54915142
N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79835884
3-[(1,1-dioxothiolan-3-yl)methylamino]pyrrolidine-2,5-dione
CID 61058278
2-(cyclopropylamino)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanesulfonamide
CID 106016789
N-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106980232
2-(cyclopropylamino)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
CID 61057544
2-(1,1-dioxothiolan-3-yl)-N-piperidin-4-ylacetamide
CID 43649180
3-(4-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]cyclobutan-1-amine
CID 61058760
2-[(1,1-dioxothiolan-3-yl)methylamino]cyclobutane-1-carboxylic acid
CID 103242606

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine?
The IUPAC name of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine (CID 95212523) is N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine.
What is the SMILES notation for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine?
The canonical SMILES for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine is O=S1(=O)CC[C@H](CNC2CCC3(CCNCC3)CC2)C1.
What is the InChIKey of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine?
The InChIKey is MOUSMWMVMLMVGK-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H28N2O2S/c18-20(19)10-3-13(12-20)11-17-14-1-4-15(5-2-14)6-8-16-9-7-15/h13-14,16-17H,1-12H2/t13-/m1/s1.
What are the key properties of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine?
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine has a molecular weight of 300.47 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine is sourced from PubChem (CID 95212523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).