1-[2-(aminomethyl)-5-hydroxy-1,3,2-dioxaborinan-4-yl]propane-1,2,3-triol

C7H16BNO6 — CID 123500270

IUPAC1-[2-(aminomethyl)-5-hydroxy-1,3,2-dioxaborinan-4-yl]propane-1,2,3-triol
SMILESNCB1OCC(O)C(C(O)C(O)CO)O1
InChIInChI=1S/C7H16BNO6/c9-3-8-14-2-5(12)7(15-8)6(13)4(11)1-10/h4-7,10-13H,1-3,9H2
InChIKeyRVOZMLHQURHXKW-UHFFFAOYSA-N
MW221.02 g/mol
LogP-3.54
Rot. Bonds4

About 1-[2-(aminomethyl)-5-hydroxy-1,3,2-dioxaborinan-4-yl]propane-1,2,3-triol

1-[2-(aminomethyl)-5-hydroxy-1,3,2-dioxaborinan-4-yl]propane-1,2,3-triol (PubChem CID 123500270) has the molecular formula C7H16BNO6 and a molecular weight of 221.02 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-5-hydroxy-1,3,2-dioxaborinan-4-yl]propane-1,2,3-triol.

Molecular Properties

Compound Name1-[2-(aminomethyl)-5-hydroxy-1,3,2-dioxaborinan-4-yl]propane-1,2,3-triol
PubChem CID123500270
Molecular FormulaC7H16BNO6
Molecular Weight221.02 g/mol
Exact Mass221.11
IUPAC Name1-[2-(aminomethyl)-5-hydroxy-1,3,2-dioxaborinan-4-yl]propane-1,2,3-triol
SMILESNCB1OCC(O)C(C(O)C(O)CO)O1
InChIInChI=1S/C7H16BNO6/c9-3-8-14-2-5(12)7(15-8)6(13)4(11)1-10/h4-7,10-13H,1-3,9H2
InChIKeyRVOZMLHQURHXKW-UHFFFAOYSA-N
XLogP-3.54
TPSA125.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.02
LogP ≤ 5-3.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-(aminomethyl)-5-hydroxy-1,3,2-dioxaborinan-4-yl]propane-1,2,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-5-hydroxy-1,3,2-dioxaborinan-4-yl]propane-1,2,3-triol?
The IUPAC name of 1-[2-(aminomethyl)-5-hydroxy-1,3,2-dioxaborinan-4-yl]propane-1,2,3-triol (CID 123500270) is 1-[2-(aminomethyl)-5-hydroxy-1,3,2-dioxaborinan-4-yl]propane-1,2,3-triol.
What is the SMILES notation for 1-[2-(aminomethyl)-5-hydroxy-1,3,2-dioxaborinan-4-yl]propane-1,2,3-triol?
The canonical SMILES for 1-[2-(aminomethyl)-5-hydroxy-1,3,2-dioxaborinan-4-yl]propane-1,2,3-triol is NCB1OCC(O)C(C(O)C(O)CO)O1.
What is the InChIKey of 1-[2-(aminomethyl)-5-hydroxy-1,3,2-dioxaborinan-4-yl]propane-1,2,3-triol?
The InChIKey is RVOZMLHQURHXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16BNO6/c9-3-8-14-2-5(12)7(15-8)6(13)4(11)1-10/h4-7,10-13H,1-3,9H2.
What are the key properties of 1-[2-(aminomethyl)-5-hydroxy-1,3,2-dioxaborinan-4-yl]propane-1,2,3-triol?
1-[2-(aminomethyl)-5-hydroxy-1,3,2-dioxaborinan-4-yl]propane-1,2,3-triol has a molecular weight of 221.02 g/mol, XLogP of -3.54, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-5-hydroxy-1,3,2-dioxaborinan-4-yl]propane-1,2,3-triol is sourced from PubChem (CID 123500270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).