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

C12H11BF3NO5 — CID 140739774

IUPAC(3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(CC(F)(F)F)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C12H11BF3NO5/c14-12(15,16)5-9(18)17-8-4-6-2-1-3-7(11(19)20)10(6)22-13(8)21/h1-3,8,21H,4-5H2,(H,17,18)(H,19,20)/t8-/m0/s1
InChIKeyJIIIXJDAXNBOND-QMMMGPOBSA-N
MW317.03 g/mol
LogP0.78
Rot. Bonds3

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

(3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 140739774) has the molecular formula C12H11BF3NO5 and a molecular weight of 317.03 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID140739774
Molecular FormulaC12H11BF3NO5
Molecular Weight317.03 g/mol
Exact Mass317.07
IUPAC Name(3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(CC(F)(F)F)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C12H11BF3NO5/c14-12(15,16)5-9(18)17-8-4-6-2-1-3-7(11(19)20)10(6)22-13(8)21/h1-3,8,21H,4-5H2,(H,17,18)(H,19,20)/t8-/m0/s1
InChIKeyJIIIXJDAXNBOND-QMMMGPOBSA-N
XLogP0.78
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.03
LogP ≤ 50.78
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)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 140739774) is (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(CC(F)(F)F)N[C@H]1Cc2cccc(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is JIIIXJDAXNBOND-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H11BF3NO5/c14-12(15,16)5-9(18)17-8-4-6-2-1-3-7(11(19)20)10(6)22-13(8)21/h1-3,8,21H,4-5H2,(H,17,18)(H,19,20)/t8-/m0/s1.
What are the key properties of (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 317.03 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 140739774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).