N-[(1,1-dioxothiolan-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

C14H25NO4S — CID 79895783

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESO=S1(=O)CCC(CNC2CCOC3(CCOCC3)C2)C1
InChIInChI=1S/C14H25NO4S/c16-20(17)8-2-12(11-20)10-15-13-1-5-19-14(9-13)3-6-18-7-4-14/h12-13,15H,1-11H2
InChIKeyLENLIFZWHWNZOO-UHFFFAOYSA-N
MW303.42 g/mol
LogP0.74
Rot. Bonds3

About N-[(1,1-dioxothiolan-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

N-[(1,1-dioxothiolan-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 79895783) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID79895783
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESO=S1(=O)CCC(CNC2CCOC3(CCOCC3)C2)C1
InChIInChI=1S/C14H25NO4S/c16-20(17)8-2-12(11-20)10-15-13-1-5-19-14(9-13)3-6-18-7-4-14/h12-13,15H,1-11H2
InChIKeyLENLIFZWHWNZOO-UHFFFAOYSA-N
XLogP0.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(oxan-4-ylmethyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79903433
N-(cyclohex-3-en-1-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79895751
N-(oxolan-3-ylmethyl)-6-oxaspiro[4.5]decan-9-amine
CID 79895641
N-(cyclohexylmethyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79898486
N-(oxolan-3-ylmethyl)-1-oxaspiro[5.5]undecan-4-amine
CID 79895785
N-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 61057897
N-[(1,4-dimethylpiperazin-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79900174
N-[(4-methylcyclohexyl)methyl]-6-oxaspiro[4.5]decan-9-amine
CID 79903426
4-[(6-oxaspiro[4.5]decan-9-ylamino)methyl]cyclohexan-1-ol
CID 106133298
4-[(6-oxaspiro[4.5]decan-9-ylamino)methyl]oxan-4-ol
CID 81130792
N-[[1-(dimethylamino)cyclopentyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 83112995
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine
CID 95212523

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 79895783) is N-[(1,1-dioxothiolan-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is O=S1(=O)CCC(CNC2CCOC3(CCOCC3)C2)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is LENLIFZWHWNZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4S/c16-20(17)8-2-12(11-20)10-15-13-1-5-19-14(9-13)3-6-18-7-4-14/h12-13,15H,1-11H2.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 303.42 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 79895783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).