bis(1-amino-3-hydroxypropyl) oxalate

C8H16N2O6 — CID 175550716

IUPACbis(1-amino-3-hydroxypropyl) oxalate
SMILESNC(CCO)OC(=O)C(=O)OC(N)CCO
InChIInChI=1S/C8H16N2O6/c9-5(1-3-11)15-7(13)8(14)16-6(10)2-4-12/h5-6,11-12H,1-4,9-10H2
InChIKeyFFMQJXOZYASORH-UHFFFAOYSA-N
MW236.22 g/mol
LogP-2.59
Rot. Bonds6

About bis(1-amino-3-hydroxypropyl) oxalate

bis(1-amino-3-hydroxypropyl) oxalate (PubChem CID 175550716) has the molecular formula C8H16N2O6 and a molecular weight of 236.22 g/mol. Its IUPAC name is bis(1-amino-3-hydroxypropyl) oxalate.

Molecular Properties

Compound Namebis(1-amino-3-hydroxypropyl) oxalate
PubChem CID175550716
Molecular FormulaC8H16N2O6
Molecular Weight236.22 g/mol
Exact Mass236.10
IUPAC Namebis(1-amino-3-hydroxypropyl) oxalate
SMILESNC(CCO)OC(=O)C(=O)OC(N)CCO
InChIInChI=1S/C8H16N2O6/c9-5(1-3-11)15-7(13)8(14)16-6(10)2-4-12/h5-6,11-12H,1-4,9-10H2
InChIKeyFFMQJXOZYASORH-UHFFFAOYSA-N
XLogP-2.59
TPSA145.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-2.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-amino-3-hydroxypropyl) oxalate?
The IUPAC name of bis(1-amino-3-hydroxypropyl) oxalate (CID 175550716) is bis(1-amino-3-hydroxypropyl) oxalate.
What is the SMILES notation for bis(1-amino-3-hydroxypropyl) oxalate?
The canonical SMILES for bis(1-amino-3-hydroxypropyl) oxalate is NC(CCO)OC(=O)C(=O)OC(N)CCO.
What is the InChIKey of bis(1-amino-3-hydroxypropyl) oxalate?
The InChIKey is FFMQJXOZYASORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O6/c9-5(1-3-11)15-7(13)8(14)16-6(10)2-4-12/h5-6,11-12H,1-4,9-10H2.
What are the key properties of bis(1-amino-3-hydroxypropyl) oxalate?
bis(1-amino-3-hydroxypropyl) oxalate has a molecular weight of 236.22 g/mol, XLogP of -2.59, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-amino-3-hydroxypropyl) oxalate is sourced from PubChem (CID 175550716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).