[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]boronic acid

C13H22BNO5 — CID 42644902

IUPAC[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]boronic acid
SMILESCC(C)(C)NC[C@H](O)c1ccc(OB(O)O)c(CO)c1
InChIInChI=1S/C13H22BNO5/c1-13(2,3)15-7-11(17)9-4-5-12(20-14(18)19)10(6-9)8-16/h4-6,11,15-19H,7-8H2,1-3H3/t11-/m0/s1
InChIKeyAXCRPUQPHZRZNF-NSHDSACASA-N
MW283.13 g/mol
LogP-0.05
Rot. Bonds6

About [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]boronic acid

[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]boronic acid (PubChem CID 42644902) has the molecular formula C13H22BNO5 and a molecular weight of 283.13 g/mol. Its IUPAC name is [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]boronic acid.

Molecular Properties

Compound Name[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]boronic acid
PubChem CID42644902
Molecular FormulaC13H22BNO5
Molecular Weight283.13 g/mol
Exact Mass283.16
IUPAC Name[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]boronic acid
SMILESCC(C)(C)NC[C@H](O)c1ccc(OB(O)O)c(CO)c1
InChIInChI=1S/C13H22BNO5/c1-13(2,3)15-7-11(17)9-4-5-12(20-14(18)19)10(6-9)8-16/h4-6,11,15-19H,7-8H2,1-3H3/t11-/m0/s1
InChIKeyAXCRPUQPHZRZNF-NSHDSACASA-N
XLogP-0.05
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.13
LogP ≤ 5-0.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]boronic acid?
The IUPAC name of [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]boronic acid (CID 42644902) is [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]boronic acid.
What is the SMILES notation for [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]boronic acid?
The canonical SMILES for [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]boronic acid is CC(C)(C)NC[C@H](O)c1ccc(OB(O)O)c(CO)c1.
What is the InChIKey of [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]boronic acid?
The InChIKey is AXCRPUQPHZRZNF-NSHDSACASA-N. The full InChI is InChI=1S/C13H22BNO5/c1-13(2,3)15-7-11(17)9-4-5-12(20-14(18)19)10(6-9)8-16/h4-6,11,15-19H,7-8H2,1-3H3/t11-/m0/s1.
What are the key properties of [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]boronic acid?
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]boronic acid has a molecular weight of 283.13 g/mol, XLogP of -0.05, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]boronic acid is sourced from PubChem (CID 42644902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).