methyl (2S)-2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

C17H25BO4 — CID 132506308

IUPACmethyl (2S)-2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCOC(=O)[C@@H](CB1OC(C)(C)C(C)(C)O1)c1ccc(C)cc1
InChIInChI=1S/C17H25BO4/c1-12-7-9-13(10-8-12)14(15(19)20-6)11-18-21-16(2,3)17(4,5)22-18/h7-10,14H,11H2,1-6H3/t14-/m0/s1
InChIKeyAWBMFOBERGYTSG-AWEZNQCLSA-N
MW304.20 g/mol
LogP3.34
Rot. Bonds4

About methyl (2S)-2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

methyl (2S)-2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (PubChem CID 132506308) has the molecular formula C17H25BO4 and a molecular weight of 304.20 g/mol. Its IUPAC name is methyl (2S)-2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
PubChem CID132506308
Molecular FormulaC17H25BO4
Molecular Weight304.20 g/mol
Exact Mass304.18
IUPAC Namemethyl (2S)-2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCOC(=O)[C@@H](CB1OC(C)(C)C(C)(C)O1)c1ccc(C)cc1
InChIInChI=1S/C17H25BO4/c1-12-7-9-13(10-8-12)14(15(19)20-6)11-18-21-16(2,3)17(4,5)22-18/h7-10,14H,11H2,1-6H3/t14-/m0/s1
InChIKeyAWBMFOBERGYTSG-AWEZNQCLSA-N
XLogP3.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[1-[(4-methylphenyl)sulfonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzoate
CID 132522434
trimethyl-[1-(4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]silane
CID 177455263
methyl 2-(4-methylphenyl)-3-methylsulfonylpropanoate
CID 117245155
ethyl 3-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816883
methyl (E)-5-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-2-enoate
CID 102452471
methyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate
CID 59627654
methyl 2-hydroxy-3-(4-methylphenyl)butanoate
CID 66289000
N-[1-(4-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-methylbenzenesulfonamide
CID 154718567
methyl 3-[(2-amino-3-methoxypropanoyl)amino]-2-(4-methylphenyl)propanoate
CID 120989334
methyl 3-(4-methylanilino)-2-phenylpropanoate
CID 64567482
4-methyl-N-[1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzenesulfonamide
CID 102133707
dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate
CID 141073428

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The IUPAC name of methyl (2S)-2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (CID 132506308) is methyl (2S)-2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is COC(=O)[C@@H](CB1OC(C)(C)C(C)(C)O1)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The InChIKey is AWBMFOBERGYTSG-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25BO4/c1-12-7-9-13(10-8-12)14(15(19)20-6)11-18-21-16(2,3)17(4,5)22-18/h7-10,14H,11H2,1-6H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
methyl (2S)-2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate has a molecular weight of 304.20 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is sourced from PubChem (CID 132506308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).