[1-[[5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid

C24H30BClN2O5 — CID 174058299

IUPAC[1-[[5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)CC(NC(=O)C1(Cc2ccccc2)CC(COCc2cccc(Cl)c2)=NO1)B(O)O
InChIInChI=1S/C24H30BClN2O5/c1-17(2)11-22(25(30)31)27-23(29)24(13-18-7-4-3-5-8-18)14-21(28-33-24)16-32-15-19-9-6-10-20(26)12-19/h3-10,12,17,22,30-31H,11,13-16H2,1-2H3,(H,27,29)
InChIKeyQXTYTDROSVIFRK-UHFFFAOYSA-N
MW472.78 g/mol
LogP3.16
Rot. Bonds11

About [1-[[5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid

[1-[[5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (PubChem CID 174058299) has the molecular formula C24H30BClN2O5 and a molecular weight of 472.78 g/mol. Its IUPAC name is [1-[[5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[1-[[5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
PubChem CID174058299
Molecular FormulaC24H30BClN2O5
Molecular Weight472.78 g/mol
Exact Mass472.19
IUPAC Name[1-[[5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)CC(NC(=O)C1(Cc2ccccc2)CC(COCc2cccc(Cl)c2)=NO1)B(O)O
InChIInChI=1S/C24H30BClN2O5/c1-17(2)11-22(25(30)31)27-23(29)24(13-18-7-4-3-5-8-18)14-21(28-33-24)16-32-15-19-9-6-10-20(26)12-19/h3-10,12,17,22,30-31H,11,13-16H2,1-2H3,(H,27,29)
InChIKeyQXTYTDROSVIFRK-UHFFFAOYSA-N
XLogP3.16
TPSA100.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.78
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[[5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-1-[[5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398061
[(1R)-1-[[5-benzyl-3-[(4-methoxyphenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398239
methyl 5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
CID 163398230
[(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398113
CID 172783264
CID 172783264
[1-[[5-benzyl-3-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174058437
[1-[[5-benzyl-3-[[(2-phenylacetyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174058598
[(1R)-1-[[(5S)-5-benzyl-3-phenyl-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398497
methyl 5-benzyl-3-[(3-methoxyphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
CID 163398887
methyl 5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
CID 163398802
[1-[[5-benzyl-3-[[(4-chloro-3-methyl-1-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174060800
[1-[[5-[(3-methoxyphenyl)methyl]-3-[[(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174060856

Frequently Asked Questions

What is the IUPAC name of [1-[[5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [1-[[5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (CID 174058299) is [1-[[5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [1-[[5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [1-[[5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is CC(C)CC(NC(=O)C1(Cc2ccccc2)CC(COCc2cccc(Cl)c2)=NO1)B(O)O.
What is the InChIKey of [1-[[5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is QXTYTDROSVIFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BClN2O5/c1-17(2)11-22(25(30)31)27-23(29)24(13-18-7-4-3-5-8-18)14-21(28-33-24)16-32-15-19-9-6-10-20(26)12-19/h3-10,12,17,22,30-31H,11,13-16H2,1-2H3,(H,27,29).
What are the key properties of [1-[[5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?
[1-[[5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 472.78 g/mol, XLogP of 3.16, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 174058299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).