(2S)-2-amino-4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butan-1-ol

C11H16BNO4 — CID 68646373

IUPAC(2S)-2-amino-4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butan-1-ol
SMILESN[C@H](CO)CCOc1cccc2c1B(O)OC2
InChIInChI=1S/C11H16BNO4/c13-9(6-14)4-5-16-10-3-1-2-8-7-17-12(15)11(8)10/h1-3,9,14-15H,4-7,13H2/t9-/m0/s1
InChIKeyLIPJZURRUDKRJZ-VIFPVBQESA-N
MW237.06 g/mol
LogP-1.01
Rot. Bonds5

About (2S)-2-amino-4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butan-1-ol

(2S)-2-amino-4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butan-1-ol (PubChem CID 68646373) has the molecular formula C11H16BNO4 and a molecular weight of 237.06 g/mol. Its IUPAC name is (2S)-2-amino-4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butan-1-ol
PubChem CID68646373
Molecular FormulaC11H16BNO4
Molecular Weight237.06 g/mol
Exact Mass237.12
IUPAC Name(2S)-2-amino-4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butan-1-ol
SMILESN[C@H](CO)CCOc1cccc2c1B(O)OC2
InChIInChI=1S/C11H16BNO4/c13-9(6-14)4-5-16-10-3-1-2-8-7-17-12(15)11(8)10/h1-3,9,14-15H,4-7,13H2/t9-/m0/s1
InChIKeyLIPJZURRUDKRJZ-VIFPVBQESA-N
XLogP-1.01
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.06
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (2S)-2-amino-4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butan-1-ol?
The IUPAC name of (2S)-2-amino-4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butan-1-ol (CID 68646373) is (2S)-2-amino-4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butan-1-ol.
What is the SMILES notation for (2S)-2-amino-4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butan-1-ol?
The canonical SMILES for (2S)-2-amino-4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butan-1-ol is N[C@H](CO)CCOc1cccc2c1B(O)OC2.
What is the InChIKey of (2S)-2-amino-4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butan-1-ol?
The InChIKey is LIPJZURRUDKRJZ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16BNO4/c13-9(6-14)4-5-16-10-3-1-2-8-7-17-12(15)11(8)10/h1-3,9,14-15H,4-7,13H2/t9-/m0/s1.
What are the key properties of (2S)-2-amino-4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butan-1-ol?
(2S)-2-amino-4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butan-1-ol has a molecular weight of 237.06 g/mol, XLogP of -1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butan-1-ol is sourced from PubChem (CID 68646373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).