(3R)-3-[(5-fluoropyridine-3-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C15H12BFN2O5 — CID 76901101

IUPAC(3R)-3-[(5-fluoropyridine-3-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(N[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1cncc(F)c1
InChIInChI=1S/C15H12BFN2O5/c17-10-4-9(6-18-7-10)14(20)19-12-5-8-2-1-3-11(15(21)22)13(8)24-16(12)23/h1-4,6-7,12,23H,5H2,(H,19,20)(H,21,22)/t12-/m0/s1
InChIKeyZZZBWSAVQFPOLP-LBPRGKRZSA-N
MW330.08 g/mol
LogP0.67
Rot. Bonds3

About (3R)-3-[(5-fluoropyridine-3-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[(5-fluoropyridine-3-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 76901101) has the molecular formula C15H12BFN2O5 and a molecular weight of 330.08 g/mol. Its IUPAC name is (3R)-3-[(5-fluoropyridine-3-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(5-fluoropyridine-3-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID76901101
Molecular FormulaC15H12BFN2O5
Molecular Weight330.08 g/mol
Exact Mass330.08
IUPAC Name(3R)-3-[(5-fluoropyridine-3-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(N[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1cncc(F)c1
InChIInChI=1S/C15H12BFN2O5/c17-10-4-9(6-18-7-10)14(20)19-12-5-8-2-1-3-11(15(21)22)13(8)24-16(12)23/h1-4,6-7,12,23H,5H2,(H,19,20)(H,21,22)/t12-/m0/s1
InChIKeyZZZBWSAVQFPOLP-LBPRGKRZSA-N
XLogP0.67
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.08
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(5-fluoropyridine-3-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[(5-fluoropyridine-3-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 76901101) is (3R)-3-[(5-fluoropyridine-3-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[(5-fluoropyridine-3-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[(5-fluoropyridine-3-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(N[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1cncc(F)c1.
What is the InChIKey of (3R)-3-[(5-fluoropyridine-3-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is ZZZBWSAVQFPOLP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H12BFN2O5/c17-10-4-9(6-18-7-10)14(20)19-12-5-8-2-1-3-11(15(21)22)13(8)24-16(12)23/h1-4,6-7,12,23H,5H2,(H,19,20)(H,21,22)/t12-/m0/s1.
What are the key properties of (3R)-3-[(5-fluoropyridine-3-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[(5-fluoropyridine-3-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 330.08 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(5-fluoropyridine-3-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 76901101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).