[1-amino-4-hydroxy-3-(1-hydroxyethyl)pentoxy]boronic acid

C7H18BNO5 — CID 57017385

IUPAC[1-amino-4-hydroxy-3-(1-hydroxyethyl)pentoxy]boronic acid
SMILESCC(O)C(CC(N)OB(O)O)C(C)O
InChIInChI=1S/C7H18BNO5/c1-4(10)6(5(2)11)3-7(9)14-8(12)13/h4-7,10-13H,3,9H2,1-2H3
InChIKeyRZZXQCQIRWMSLN-UHFFFAOYSA-N
MW207.04 g/mol
LogP-1.97
Rot. Bonds6

About [1-amino-4-hydroxy-3-(1-hydroxyethyl)pentoxy]boronic acid

[1-amino-4-hydroxy-3-(1-hydroxyethyl)pentoxy]boronic acid (PubChem CID 57017385) has the molecular formula C7H18BNO5 and a molecular weight of 207.04 g/mol. Its IUPAC name is [1-amino-4-hydroxy-3-(1-hydroxyethyl)pentoxy]boronic acid.

Molecular Properties

Compound Name[1-amino-4-hydroxy-3-(1-hydroxyethyl)pentoxy]boronic acid
PubChem CID57017385
Molecular FormulaC7H18BNO5
Molecular Weight207.04 g/mol
Exact Mass207.13
IUPAC Name[1-amino-4-hydroxy-3-(1-hydroxyethyl)pentoxy]boronic acid
SMILESCC(O)C(CC(N)OB(O)O)C(C)O
InChIInChI=1S/C7H18BNO5/c1-4(10)6(5(2)11)3-7(9)14-8(12)13/h4-7,10-13H,3,9H2,1-2H3
InChIKeyRZZXQCQIRWMSLN-UHFFFAOYSA-N
XLogP-1.97
TPSA116.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.04
LogP ≤ 5-1.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 [1-amino-4-hydroxy-3-(1-hydroxyethyl)pentoxy]boronic acid?
The IUPAC name of [1-amino-4-hydroxy-3-(1-hydroxyethyl)pentoxy]boronic acid (CID 57017385) is [1-amino-4-hydroxy-3-(1-hydroxyethyl)pentoxy]boronic acid.
What is the SMILES notation for [1-amino-4-hydroxy-3-(1-hydroxyethyl)pentoxy]boronic acid?
The canonical SMILES for [1-amino-4-hydroxy-3-(1-hydroxyethyl)pentoxy]boronic acid is CC(O)C(CC(N)OB(O)O)C(C)O.
What is the InChIKey of [1-amino-4-hydroxy-3-(1-hydroxyethyl)pentoxy]boronic acid?
The InChIKey is RZZXQCQIRWMSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18BNO5/c1-4(10)6(5(2)11)3-7(9)14-8(12)13/h4-7,10-13H,3,9H2,1-2H3.
What are the key properties of [1-amino-4-hydroxy-3-(1-hydroxyethyl)pentoxy]boronic acid?
[1-amino-4-hydroxy-3-(1-hydroxyethyl)pentoxy]boronic acid has a molecular weight of 207.04 g/mol, XLogP of -1.97, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-4-hydroxy-3-(1-hydroxyethyl)pentoxy]boronic acid is sourced from PubChem (CID 57017385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).