3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]propane-1,2-diol

C12H23NO4 — CID 82850549

IUPAC3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]propane-1,2-diol
SMILESCN(CC(O)CO)C1CCC2(CC1)OCCO2
InChIInChI=1S/C12H23NO4/c1-13(8-11(15)9-14)10-2-4-12(5-3-10)16-6-7-17-12/h10-11,14-15H,2-9H2,1H3
InChIKeyMZZGMCOIWSKXLZ-UHFFFAOYSA-N
MW245.32 g/mol
LogP-0.04
Rot. Bonds4

About 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]propane-1,2-diol

3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]propane-1,2-diol (PubChem CID 82850549) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]propane-1,2-diol
PubChem CID82850549
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]propane-1,2-diol
SMILESCN(CC(O)CO)C1CCC2(CC1)OCCO2
InChIInChI=1S/C12H23NO4/c1-13(8-11(15)9-14)10-2-4-12(5-3-10)16-6-7-17-12/h10-11,14-15H,2-9H2,1H3
InChIKeyMZZGMCOIWSKXLZ-UHFFFAOYSA-N
XLogP-0.04
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]propane-1,2-diol?
The IUPAC name of 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]propane-1,2-diol (CID 82850549) is 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]propane-1,2-diol.
What is the SMILES notation for 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]propane-1,2-diol?
The canonical SMILES for 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]propane-1,2-diol is CN(CC(O)CO)C1CCC2(CC1)OCCO2.
What is the InChIKey of 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]propane-1,2-diol?
The InChIKey is MZZGMCOIWSKXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-13(8-11(15)9-14)10-2-4-12(5-3-10)16-6-7-17-12/h10-11,14-15H,2-9H2,1H3.
What are the key properties of 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]propane-1,2-diol?
3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]propane-1,2-diol has a molecular weight of 245.32 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]propane-1,2-diol is sourced from PubChem (CID 82850549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).