[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl-(2-methylpropyl)azanium

C13H26NO2+ — CID 7123687

IUPAC[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl-(2-methylpropyl)azanium
SMILESCC(C)C[NH2+]C[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C13H25NO2/c1-11(2)8-14-9-12-10-15-13(16-12)6-4-3-5-7-13/h11-12,14H,3-10H2,1-2H3/p+1/t12-/m0/s1
InChIKeyRCCHETSTZHIVSX-LBPRGKRZSA-O
MW228.36 g/mol
LogP1.28
Rot. Bonds4

About [(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl-(2-methylpropyl)azanium

[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl-(2-methylpropyl)azanium (PubChem CID 7123687) has the molecular formula C13H26NO2+ and a molecular weight of 228.36 g/mol. Its IUPAC name is [(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl-(2-methylpropyl)azanium.

Molecular Properties

Compound Name[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl-(2-methylpropyl)azanium
PubChem CID7123687
Molecular FormulaC13H26NO2+
Molecular Weight228.36 g/mol
Exact Mass228.20
IUPAC Name[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl-(2-methylpropyl)azanium
SMILESCC(C)C[NH2+]C[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C13H25NO2/c1-11(2)8-14-9-12-10-15-13(16-12)6-4-3-5-7-13/h11-12,14H,3-10H2,1-2H3/p+1/t12-/m0/s1
InChIKeyRCCHETSTZHIVSX-LBPRGKRZSA-O
XLogP1.28
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-azaniumylethyl-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]azanium
CID 2056579
(3S)-3-ethyl-1,4-dioxaspiro[4.5]decane
CID 129156956
3-ethyl-1,4-dioxaspiro[4.4]nonane
CID 20802298
3-propyl-1,4-dioxaspiro[4.4]nonane
CID 14592507
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-N'-(2-methylpropyl)oxamide
CID 18583869
1,4-dioxaspiro[4.5]decan-3-ylmethyl-diethyl-methylazanium
CID 3282312
1,4-dioxaspiro[4.5]decan-3-ylmethyl methanesulfonate
CID 22601517
1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-2-amine
CID 66219678
1-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-methylpiperidin-1-ium iodide
CID 44660006
N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]methanesulfonamide
CID 8698584
N'-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]ethane-1,2-diamine
CID 2056580
N'-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)ethane-1,2-diamine
CID 71402411

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl-(2-methylpropyl)azanium?
The IUPAC name of [(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl-(2-methylpropyl)azanium (CID 7123687) is [(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl-(2-methylpropyl)azanium.
What is the SMILES notation for [(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl-(2-methylpropyl)azanium?
The canonical SMILES for [(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl-(2-methylpropyl)azanium is CC(C)C[NH2+]C[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of [(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl-(2-methylpropyl)azanium?
The InChIKey is RCCHETSTZHIVSX-LBPRGKRZSA-O. The full InChI is InChI=1S/C13H25NO2/c1-11(2)8-14-9-12-10-15-13(16-12)6-4-3-5-7-13/h11-12,14H,3-10H2,1-2H3/p+1/t12-/m0/s1.
What are the key properties of [(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl-(2-methylpropyl)azanium?
[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl-(2-methylpropyl)azanium has a molecular weight of 228.36 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl-(2-methylpropyl)azanium is sourced from PubChem (CID 7123687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).