(3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C14H15BF3NO5 — CID 140925493

IUPAC(3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(CCCC(F)(F)F)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C14H15BF3NO5/c16-14(17,18)6-2-5-11(20)19-10-7-8-3-1-4-9(13(21)22)12(8)24-15(10)23/h1,3-4,10,23H,2,5-7H2,(H,19,20)(H,21,22)/t10-/m0/s1
InChIKeyAQFUJADRHBUDRG-JTQLQIEISA-N
MW345.08 g/mol
LogP1.56
Rot. Bonds5

About (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 140925493) has the molecular formula C14H15BF3NO5 and a molecular weight of 345.08 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID140925493
Molecular FormulaC14H15BF3NO5
Molecular Weight345.08 g/mol
Exact Mass345.10
IUPAC Name(3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(CCCC(F)(F)F)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C14H15BF3NO5/c16-14(17,18)6-2-5-11(20)19-10-7-8-3-1-4-9(13(21)22)12(8)24-15(10)23/h1,3-4,10,23H,2,5-7H2,(H,19,20)(H,21,22)/t10-/m0/s1
InChIKeyAQFUJADRHBUDRG-JTQLQIEISA-N
XLogP1.56
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.08
LogP ≤ 51.56
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-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 140925493) is (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(CCCC(F)(F)F)N[C@H]1Cc2cccc(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is AQFUJADRHBUDRG-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15BF3NO5/c16-14(17,18)6-2-5-11(20)19-10-7-8-3-1-4-9(13(21)22)12(8)24-15(10)23/h1,3-4,10,23H,2,5-7H2,(H,19,20)(H,21,22)/t10-/m0/s1.
What are the key properties of (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 345.08 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 140925493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).