(3R)-2-hydroxy-3-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C14H12BF6NO5 — CID 140739731

IUPAC(3R)-2-hydroxy-3-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(CC(C(F)(F)F)C(F)(F)F)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C14H12BF6NO5/c16-13(17,18)8(14(19,20)21)5-10(23)22-9-4-6-2-1-3-7(12(24)25)11(6)27-15(9)26/h1-3,8-9,26H,4-5H2,(H,22,23)(H,24,25)/t9-/m0/s1
InChIKeyHYIACCDBQWBNTB-VIFPVBQESA-N
MW399.05 g/mol
LogP1.96
Rot. Bonds4

About (3R)-2-hydroxy-3-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 140739731) has the molecular formula C14H12BF6NO5 and a molecular weight of 399.05 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-hydroxy-3-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID140739731
Molecular FormulaC14H12BF6NO5
Molecular Weight399.05 g/mol
Exact Mass399.07
IUPAC Name(3R)-2-hydroxy-3-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(CC(C(F)(F)F)C(F)(F)F)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C14H12BF6NO5/c16-13(17,18)8(14(19,20)21)5-10(23)22-9-4-6-2-1-3-7(12(24)25)11(6)27-15(9)26/h1-3,8-9,26H,4-5H2,(H,22,23)(H,24,25)/t9-/m0/s1
InChIKeyHYIACCDBQWBNTB-VIFPVBQESA-N
XLogP1.96
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.05
LogP ≤ 51.96
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-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-2-hydroxy-3-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 140739731) is (3R)-2-hydroxy-3-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-2-hydroxy-3-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-2-hydroxy-3-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(CC(C(F)(F)F)C(F)(F)F)N[C@H]1Cc2cccc(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-2-hydroxy-3-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is HYIACCDBQWBNTB-VIFPVBQESA-N. The full InChI is InChI=1S/C14H12BF6NO5/c16-13(17,18)8(14(19,20)21)5-10(23)22-9-4-6-2-1-3-7(12(24)25)11(6)27-15(9)26/h1-3,8-9,26H,4-5H2,(H,22,23)(H,24,25)/t9-/m0/s1.
What are the key properties of (3R)-2-hydroxy-3-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-3-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 399.05 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-hydroxy-3-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 140739731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).