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

C20H31BO4 — CID 102193134

IUPACtert-butyl (3S)-3-(2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCc1ccccc1[C@H](CC(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H31BO4/c1-14-11-9-10-12-15(14)16(13-17(22)23-18(2,3)4)21-24-19(5,6)20(7,8)25-21/h9-12,16H,13H2,1-8H3/t16-/m0/s1
InChIKeyYVSHTKYAOBEDSF-INIZCTEOSA-N
MW346.28 g/mol
LogP4.44
Rot. Bonds4

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

tert-butyl (3S)-3-(2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (PubChem CID 102193134) has the molecular formula C20H31BO4 and a molecular weight of 346.28 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
PubChem CID102193134
Molecular FormulaC20H31BO4
Molecular Weight346.28 g/mol
Exact Mass346.23
IUPAC Nametert-butyl (3S)-3-(2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCc1ccccc1[C@H](CC(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H31BO4/c1-14-11-9-10-12-15(14)16(13-17(22)23-18(2,3)4)21-24-19(5,6)20(7,8)25-21/h9-12,16H,13H2,1-8H3/t16-/m0/s1
InChIKeyYVSHTKYAOBEDSF-INIZCTEOSA-N
XLogP4.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 54.44
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

tert-butyl 3-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 101449146
ethyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816880
methyl 2-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate
CID 170816469
methyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816284
3-(2,3-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815806
ethyl 3-(2,4-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816995
ethyl 3-(2,3-dihydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816925
methyl 3-(3-fluoro-2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816341
tert-butyl 4-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate
CID 170816724
methyl 3-[2-(difluoromethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816482
2-[2-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenoxy]acetic acid
CID 170816859
methyl 3-(4-methyl-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816628

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The IUPAC name of tert-butyl (3S)-3-(2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (CID 102193134) is tert-butyl (3S)-3-(2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.
What is the SMILES notation for tert-butyl (3S)-3-(2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The canonical SMILES for tert-butyl (3S)-3-(2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is Cc1ccccc1[C@H](CC(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl (3S)-3-(2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The InChIKey is YVSHTKYAOBEDSF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H31BO4/c1-14-11-9-10-12-15(14)16(13-17(22)23-18(2,3)4)21-24-19(5,6)20(7,8)25-21/h9-12,16H,13H2,1-8H3/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
tert-butyl (3S)-3-(2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate has a molecular weight of 346.28 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is sourced from PubChem (CID 102193134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).