(3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C13H16BNO5 — CID 131749653

IUPAC(3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCCC(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C13H16BNO5/c1-2-4-11(16)15-10-7-8-5-3-6-9(13(17)18)12(8)20-14(10)19/h3,5-6,10,19H,2,4,7H2,1H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeySQLFYXSUNURCGX-JTQLQIEISA-N
MW277.08 g/mol
LogP0.62
Rot. Bonds4

About (3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 131749653) has the molecular formula C13H16BNO5 and a molecular weight of 277.08 g/mol. Its IUPAC name is (3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID131749653
Molecular FormulaC13H16BNO5
Molecular Weight277.08 g/mol
Exact Mass277.11
IUPAC Name(3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCCC(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C13H16BNO5/c1-2-4-11(16)15-10-7-8-5-3-6-9(13(17)18)12(8)20-14(10)19/h3,5-6,10,19H,2,4,7H2,1H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeySQLFYXSUNURCGX-JTQLQIEISA-N
XLogP0.62
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.08
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 131749653) is (3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCCC(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is SQLFYXSUNURCGX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16BNO5/c1-2-4-11(16)15-10-7-8-5-3-6-9(13(17)18)12(8)20-14(10)19/h3,5-6,10,19H,2,4,7H2,1H3,(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 277.08 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 131749653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).