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

C13H14BF2NO5 — CID 140925526

IUPAC(3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(F)(F)CC(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C13H14BF2NO5/c1-13(15,16)6-10(18)17-9-5-7-3-2-4-8(12(19)20)11(7)22-14(9)21/h2-4,9,21H,5-6H2,1H3,(H,17,18)(H,19,20)/t9-/m0/s1
InChIKeyNWKRMINPBDCJPE-VIFPVBQESA-N
MW313.06 g/mol
LogP0.87
Rot. Bonds4

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

(3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 140925526) has the molecular formula C13H14BF2NO5 and a molecular weight of 313.06 g/mol. Its IUPAC name is (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID140925526
Molecular FormulaC13H14BF2NO5
Molecular Weight313.06 g/mol
Exact Mass313.09
IUPAC Name(3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(F)(F)CC(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C13H14BF2NO5/c1-13(15,16)6-10(18)17-9-5-7-3-2-4-8(12(19)20)11(7)22-14(9)21/h2-4,9,21H,5-6H2,1H3,(H,17,18)(H,19,20)/t9-/m0/s1
InChIKeyNWKRMINPBDCJPE-VIFPVBQESA-N
XLogP0.87
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.06
LogP ≤ 50.87
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-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 140925526) is (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CC(F)(F)CC(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is NWKRMINPBDCJPE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14BF2NO5/c1-13(15,16)6-10(18)17-9-5-7-3-2-4-8(12(19)20)11(7)22-14(9)21/h2-4,9,21H,5-6H2,1H3,(H,17,18)(H,19,20)/t9-/m0/s1.
What are the key properties of (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 313.06 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 140925526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).