(2,6-dimethylphenyl)methyl (2R)-4-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-4-oxobutanoate

C21H23BO5 — CID 159235120

IUPAC(2,6-dimethylphenyl)methyl (2R)-4-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-4-oxobutanoate
SMILESCc1cccc(C)c1COC(=O)[C@H](C)CC(=O)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C21H23BO5/c1-13-5-4-6-14(2)18(13)12-26-21(24)15(3)9-20(23)16-7-8-17-11-27-22(25)19(17)10-16/h4-8,10,15,25H,9,11-12H2,1-3H3/t15-/m1/s1
InChIKeyGNZKFBANECDWNS-OAHLLOKOSA-N
MW366.22 g/mol
LogP2.47
Rot. Bonds6

About (2,6-dimethylphenyl)methyl (2R)-4-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-4-oxobutanoate

(2,6-dimethylphenyl)methyl (2R)-4-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-4-oxobutanoate (PubChem CID 159235120) has the molecular formula C21H23BO5 and a molecular weight of 366.22 g/mol. Its IUPAC name is (2,6-dimethylphenyl)methyl (2R)-4-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Name(2,6-dimethylphenyl)methyl (2R)-4-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-4-oxobutanoate
PubChem CID159235120
Molecular FormulaC21H23BO5
Molecular Weight366.22 g/mol
Exact Mass366.16
IUPAC Name(2,6-dimethylphenyl)methyl (2R)-4-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-4-oxobutanoate
SMILESCc1cccc(C)c1COC(=O)[C@H](C)CC(=O)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C21H23BO5/c1-13-5-4-6-14(2)18(13)12-26-21(24)15(3)9-20(23)16-7-8-17-11-27-22(25)19(17)10-16/h4-8,10,15,25H,9,11-12H2,1-3H3/t15-/m1/s1
InChIKeyGNZKFBANECDWNS-OAHLLOKOSA-N
XLogP2.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2,6-dimethylphenyl)methyl (2R)-4-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one
CID 147159189
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one
CID 148831057
3-trimethylsilylpropyl 1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761896
5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one
CID 159456075
ethane;S-methyl 1-hydroxy-3H-2,1-benzoxaborole-6-carbothioate
CID 163369772
1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 158530517
methyl (2R)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-5-phenylpentanoate
CID 145400125
(3R)-4-amino-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]butanoic acid
CID 170523758
4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzamide
CID 71568157
1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]ethanone
CID 162662140
(3R)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
CID 174151818
3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one
CID 57387598

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)methyl (2R)-4-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-4-oxobutanoate?
The IUPAC name of (2,6-dimethylphenyl)methyl (2R)-4-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-4-oxobutanoate (CID 159235120) is (2,6-dimethylphenyl)methyl (2R)-4-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-4-oxobutanoate.
What is the SMILES notation for (2,6-dimethylphenyl)methyl (2R)-4-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-4-oxobutanoate?
The canonical SMILES for (2,6-dimethylphenyl)methyl (2R)-4-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-4-oxobutanoate is Cc1cccc(C)c1COC(=O)[C@H](C)CC(=O)c1ccc2c(c1)B(O)OC2.
What is the InChIKey of (2,6-dimethylphenyl)methyl (2R)-4-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-4-oxobutanoate?
The InChIKey is GNZKFBANECDWNS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23BO5/c1-13-5-4-6-14(2)18(13)12-26-21(24)15(3)9-20(23)16-7-8-17-11-27-22(25)19(17)10-16/h4-8,10,15,25H,9,11-12H2,1-3H3/t15-/m1/s1.
What are the key properties of (2,6-dimethylphenyl)methyl (2R)-4-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-4-oxobutanoate?
(2,6-dimethylphenyl)methyl (2R)-4-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-4-oxobutanoate has a molecular weight of 366.22 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)methyl (2R)-4-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 159235120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).