bis(3-(hydroxymethyl)azetidin-3-ol);oxalic acid

C10H20N2O8 — CID 118998413

IUPACbis(3-(hydroxymethyl)azetidin-3-ol);oxalic acid
SMILESO=C(O)C(=O)O.OCC1(O)CNC1.OCC1(O)CNC1
InChIInChI=1S/2C4H9NO2.C2H2O4/c2*6-3-4(7)1-5-2-4;3-1(4)2(5)6/h2*5-7H,1-3H2;(H,3,4)(H,5,6)
InChIKeyKTMLHKNKZCXZAA-UHFFFAOYSA-N
MW296.28 g/mol
LogP-4.22
Rot. Bonds2

About bis(3-(hydroxymethyl)azetidin-3-ol);oxalic acid

bis(3-(hydroxymethyl)azetidin-3-ol);oxalic acid (PubChem CID 118998413) has the molecular formula C10H20N2O8 and a molecular weight of 296.28 g/mol. Its IUPAC name is bis(3-(hydroxymethyl)azetidin-3-ol);oxalic acid.

Molecular Properties

Compound Namebis(3-(hydroxymethyl)azetidin-3-ol);oxalic acid
PubChem CID118998413
Molecular FormulaC10H20N2O8
Molecular Weight296.28 g/mol
Exact Mass296.12
IUPAC Namebis(3-(hydroxymethyl)azetidin-3-ol);oxalic acid
SMILESO=C(O)C(=O)O.OCC1(O)CNC1.OCC1(O)CNC1
InChIInChI=1S/2C4H9NO2.C2H2O4/c2*6-3-4(7)1-5-2-4;3-1(4)2(5)6/h2*5-7H,1-3H2;(H,3,4)(H,5,6)
InChIKeyKTMLHKNKZCXZAA-UHFFFAOYSA-N
XLogP-4.22
TPSA179.58 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.28
LogP ≤ 5-4.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-(hydroxymethyl)azetidin-3-ol);oxalic acid?
The IUPAC name of bis(3-(hydroxymethyl)azetidin-3-ol);oxalic acid (CID 118998413) is bis(3-(hydroxymethyl)azetidin-3-ol);oxalic acid.
What is the SMILES notation for bis(3-(hydroxymethyl)azetidin-3-ol);oxalic acid?
The canonical SMILES for bis(3-(hydroxymethyl)azetidin-3-ol);oxalic acid is O=C(O)C(=O)O.OCC1(O)CNC1.OCC1(O)CNC1.
What is the InChIKey of bis(3-(hydroxymethyl)azetidin-3-ol);oxalic acid?
The InChIKey is KTMLHKNKZCXZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H9NO2.C2H2O4/c2*6-3-4(7)1-5-2-4;3-1(4)2(5)6/h2*5-7H,1-3H2;(H,3,4)(H,5,6).
What are the key properties of bis(3-(hydroxymethyl)azetidin-3-ol);oxalic acid?
bis(3-(hydroxymethyl)azetidin-3-ol);oxalic acid has a molecular weight of 296.28 g/mol, XLogP of -4.22, 2 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(hydroxymethyl)azetidin-3-ol);oxalic acid is sourced from PubChem (CID 118998413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).