3-[(R)-borono-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid

C19H16BClN2O6 — CID 10873397

IUPAC3-[(R)-borono-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N[C@H](B(O)O)c1cccc(C(=O)O)c1
InChIInChI=1S/C19H16BClN2O6/c1-10-15(16(23-29-10)13-7-2-3-8-14(13)21)18(24)22-17(20(27)28)11-5-4-6-12(9-11)19(25)26/h2-9,17,27-28H,1H3,(H,22,24)(H,25,26)/t17-/m0/s1
InChIKeyWDKLOBJMLAOUQT-KRWDZBQOSA-N
MW414.61 g/mol
LogP2.48
Rot. Bonds6

About 3-[(R)-borono-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid

3-[(R)-borono-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 10873397) has the molecular formula C19H16BClN2O6 and a molecular weight of 414.61 g/mol. Its IUPAC name is 3-[(R)-borono-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[(R)-borono-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid
PubChem CID10873397
Molecular FormulaC19H16BClN2O6
Molecular Weight414.61 g/mol
Exact Mass414.08
IUPAC Name3-[(R)-borono-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N[C@H](B(O)O)c1cccc(C(=O)O)c1
InChIInChI=1S/C19H16BClN2O6/c1-10-15(16(23-29-10)13-7-2-3-8-14(13)21)18(24)22-17(20(27)28)11-5-4-6-12(9-11)19(25)26/h2-9,17,27-28H,1H3,(H,22,24)(H,25,26)/t17-/m0/s1
InChIKeyWDKLOBJMLAOUQT-KRWDZBQOSA-N
XLogP2.48
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.61
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid
CID 1042639
3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 4056260
3-(2-chlorophenyl)-N-[(2S)-1-methoxypropan-2-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 884674
3-(2-chlorophenyl)-N-[4-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]butyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4182103
3-(2-chlorophenyl)-N-[3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4102292
N-(2-amino-2-methylpropyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 119628283
3-(2-chlorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2803123
3-(2-chlorophenyl)-N-(2-hydroxy-2-phenylpropyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 121111972
3-(2-chlorophenyl)-N-(2-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2996672
3-(2-chlorophenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 112764465
3-(2-chlorophenyl)-N-[2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 3443084
3-(2-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1009220

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-borono-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[(R)-borono-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid (CID 10873397) is 3-[(R)-borono-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[(R)-borono-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[(R)-borono-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid is Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@H](B(O)O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(R)-borono-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is WDKLOBJMLAOUQT-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16BClN2O6/c1-10-15(16(23-29-10)13-7-2-3-8-14(13)21)18(24)22-17(20(27)28)11-5-4-6-12(9-11)19(25)26/h2-9,17,27-28H,1H3,(H,22,24)(H,25,26)/t17-/m0/s1.
What are the key properties of 3-[(R)-borono-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid?
3-[(R)-borono-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 414.61 g/mol, XLogP of 2.48, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-borono-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 10873397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).