[3-methyl-1-[(5-methyl-3-phenyl-4H-1,2-oxazole-5-carbonyl)amino]butyl]boronic acid

C16H23BN2O4 — CID 174058339

IUPAC[3-methyl-1-[(5-methyl-3-phenyl-4H-1,2-oxazole-5-carbonyl)amino]butyl]boronic acid
SMILESCC(C)CC(NC(=O)C1(C)CC(c2ccccc2)=NO1)B(O)O
InChIInChI=1S/C16H23BN2O4/c1-11(2)9-14(17(21)22)18-15(20)16(3)10-13(19-23-16)12-7-5-4-6-8-12/h4-8,11,14,21-22H,9-10H2,1-3H3,(H,18,20)
InChIKeyZBMZWZHQOWGLNB-UHFFFAOYSA-N
MW318.18 g/mol
LogP1.11
Rot. Bonds6

About [3-methyl-1-[(5-methyl-3-phenyl-4H-1,2-oxazole-5-carbonyl)amino]butyl]boronic acid

[3-methyl-1-[(5-methyl-3-phenyl-4H-1,2-oxazole-5-carbonyl)amino]butyl]boronic acid (PubChem CID 174058339) has the molecular formula C16H23BN2O4 and a molecular weight of 318.18 g/mol. Its IUPAC name is [3-methyl-1-[(5-methyl-3-phenyl-4H-1,2-oxazole-5-carbonyl)amino]butyl]boronic acid.

Molecular Properties

Compound Name[3-methyl-1-[(5-methyl-3-phenyl-4H-1,2-oxazole-5-carbonyl)amino]butyl]boronic acid
PubChem CID174058339
Molecular FormulaC16H23BN2O4
Molecular Weight318.18 g/mol
Exact Mass318.18
IUPAC Name[3-methyl-1-[(5-methyl-3-phenyl-4H-1,2-oxazole-5-carbonyl)amino]butyl]boronic acid
SMILESCC(C)CC(NC(=O)C1(C)CC(c2ccccc2)=NO1)B(O)O
InChIInChI=1S/C16H23BN2O4/c1-11(2)9-14(17(21)22)18-15(20)16(3)10-13(19-23-16)12-7-5-4-6-8-12/h4-8,11,14,21-22H,9-10H2,1-3H3,(H,18,20)
InChIKeyZBMZWZHQOWGLNB-UHFFFAOYSA-N
XLogP1.11
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-methyl-1-[(5-methyl-3-phenyl-4H-1,2-oxazole-5-carbonyl)amino]butyl]boronic acid with MolForge

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Related Compounds

[(1R)-1-[[(5S)-5-benzyl-3-phenyl-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398497
(5R)-N,5-dimethyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 95051944
(5S)-5-methyl-3-phenyl-N-(2-phenylethyl)-4H-1,2-oxazole-5-carboxamide
CID 97465490
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 91954151
(5R)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 95051942
(5R)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxylate
CID 7446724
5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 53016965
(5S)-N-(2-fluorophenyl)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 95051970
(5S)-N-(3-methoxypropyl)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 97465461
5-methyl-N-[3-(2-methylpropylsulfamoylmethyl)phenyl]-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 91954202
[1-[[5-benzyl-3-[[(2-phenylacetyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174058598
(5R)-5-methyl-N-(6-methyl-2-pyridinyl)-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 97465353

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[(5-methyl-3-phenyl-4H-1,2-oxazole-5-carbonyl)amino]butyl]boronic acid?
The IUPAC name of [3-methyl-1-[(5-methyl-3-phenyl-4H-1,2-oxazole-5-carbonyl)amino]butyl]boronic acid (CID 174058339) is [3-methyl-1-[(5-methyl-3-phenyl-4H-1,2-oxazole-5-carbonyl)amino]butyl]boronic acid.
What is the SMILES notation for [3-methyl-1-[(5-methyl-3-phenyl-4H-1,2-oxazole-5-carbonyl)amino]butyl]boronic acid?
The canonical SMILES for [3-methyl-1-[(5-methyl-3-phenyl-4H-1,2-oxazole-5-carbonyl)amino]butyl]boronic acid is CC(C)CC(NC(=O)C1(C)CC(c2ccccc2)=NO1)B(O)O.
What is the InChIKey of [3-methyl-1-[(5-methyl-3-phenyl-4H-1,2-oxazole-5-carbonyl)amino]butyl]boronic acid?
The InChIKey is ZBMZWZHQOWGLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BN2O4/c1-11(2)9-14(17(21)22)18-15(20)16(3)10-13(19-23-16)12-7-5-4-6-8-12/h4-8,11,14,21-22H,9-10H2,1-3H3,(H,18,20).
What are the key properties of [3-methyl-1-[(5-methyl-3-phenyl-4H-1,2-oxazole-5-carbonyl)amino]butyl]boronic acid?
[3-methyl-1-[(5-methyl-3-phenyl-4H-1,2-oxazole-5-carbonyl)amino]butyl]boronic acid has a molecular weight of 318.18 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[(5-methyl-3-phenyl-4H-1,2-oxazole-5-carbonyl)amino]butyl]boronic acid is sourced from PubChem (CID 174058339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).