[4-[(3-fluorooxy-3-oxopropyl)carbamoyl]phenyl]boronic acid

C10H11BFNO5 — CID 143895502

IUPAC[4-[(3-fluorooxy-3-oxopropyl)carbamoyl]phenyl]boronic acid
SMILESO=C(CCNC(=O)c1ccc(B(O)O)cc1)OF
InChIInChI=1S/C10H11BFNO5/c12-18-9(14)5-6-13-10(15)7-1-3-8(4-2-7)11(16)17/h1-4,16-17H,5-6H2,(H,13,15)
InChIKeyRXUAVRAUOKDBLK-UHFFFAOYSA-N
MW255.01 g/mol
LogP-1.09
Rot. Bonds5

About [4-[(3-fluorooxy-3-oxopropyl)carbamoyl]phenyl]boronic acid

[4-[(3-fluorooxy-3-oxopropyl)carbamoyl]phenyl]boronic acid (PubChem CID 143895502) has the molecular formula C10H11BFNO5 and a molecular weight of 255.01 g/mol. Its IUPAC name is [4-[(3-fluorooxy-3-oxopropyl)carbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(3-fluorooxy-3-oxopropyl)carbamoyl]phenyl]boronic acid
PubChem CID143895502
Molecular FormulaC10H11BFNO5
Molecular Weight255.01 g/mol
Exact Mass255.07
IUPAC Name[4-[(3-fluorooxy-3-oxopropyl)carbamoyl]phenyl]boronic acid
SMILESO=C(CCNC(=O)c1ccc(B(O)O)cc1)OF
InChIInChI=1S/C10H11BFNO5/c12-18-9(14)5-6-13-10(15)7-1-3-8(4-2-7)11(16)17/h1-4,16-17H,5-6H2,(H,13,15)
InChIKeyRXUAVRAUOKDBLK-UHFFFAOYSA-N
XLogP-1.09
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.01
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[4-[[(4-fluorobenzoyl)amino]methyl]phenyl]boronic acid
CID 140784388
[4-[[(3R)-3,7-dimethyloctyl]carbamoyl]phenyl]boronic acid
CID 132554085
ethane;[4-(methylcarbamoyl)phenyl]boronic acid
CID 145286024
[4-[[3-[3-[(4-boronobenzoyl)amino]-3-methylbutoxy]-3-phosphanylbutyl]carbamoyl]phenyl]boronic acid
CID 71134767
methyl 3-[[4-(4-methoxyphenoxy)benzoyl]amino]propanoate
CID 46989444
(4-fluorophenyl) 3-[(4-bromobenzoyl)amino]propanoate
CID 26687697
methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate
CID 26635200
methyl 3-[(4-amino-3-fluorobenzoyl)amino]propanoate
CID 55103215
1-N,4-N-bis(2-aminoethyl)benzene-1,4-dicarboxamide
CID 58098446
methyl 3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoate
CID 54880678
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750
4-[(3-amino-3-oxopropyl)carbamoyl]benzoic acid
CID 43553914

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluorooxy-3-oxopropyl)carbamoyl]phenyl]boronic acid?
The IUPAC name of [4-[(3-fluorooxy-3-oxopropyl)carbamoyl]phenyl]boronic acid (CID 143895502) is [4-[(3-fluorooxy-3-oxopropyl)carbamoyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(3-fluorooxy-3-oxopropyl)carbamoyl]phenyl]boronic acid?
The canonical SMILES for [4-[(3-fluorooxy-3-oxopropyl)carbamoyl]phenyl]boronic acid is O=C(CCNC(=O)c1ccc(B(O)O)cc1)OF.
What is the InChIKey of [4-[(3-fluorooxy-3-oxopropyl)carbamoyl]phenyl]boronic acid?
The InChIKey is RXUAVRAUOKDBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BFNO5/c12-18-9(14)5-6-13-10(15)7-1-3-8(4-2-7)11(16)17/h1-4,16-17H,5-6H2,(H,13,15).
What are the key properties of [4-[(3-fluorooxy-3-oxopropyl)carbamoyl]phenyl]boronic acid?
[4-[(3-fluorooxy-3-oxopropyl)carbamoyl]phenyl]boronic acid has a molecular weight of 255.01 g/mol, XLogP of -1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluorooxy-3-oxopropyl)carbamoyl]phenyl]boronic acid is sourced from PubChem (CID 143895502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).