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

C20H31BO5 — CID 101449146

IUPACtert-butyl 3-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCOc1ccc(C(CC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C20H31BO5/c1-18(2,3)24-17(22)13-16(14-9-11-15(23-8)12-10-14)21-25-19(4,5)20(6,7)26-21/h9-12,16H,13H2,1-8H3
InChIKeyLFQMFQXXRXWTTR-UHFFFAOYSA-N
MW362.28 g/mol
LogP4.14
Rot. Bonds5

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

tert-butyl 3-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (PubChem CID 101449146) has the molecular formula C20H31BO5 and a molecular weight of 362.28 g/mol. Its IUPAC name is tert-butyl 3-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
PubChem CID101449146
Molecular FormulaC20H31BO5
Molecular Weight362.28 g/mol
Exact Mass362.23
IUPAC Nametert-butyl 3-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCOc1ccc(C(CC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C20H31BO5/c1-18(2,3)24-17(22)13-16(14-9-11-15(23-8)12-10-14)21-25-19(4,5)20(6,7)26-21/h9-12,16H,13H2,1-8H3
InChIKeyLFQMFQXXRXWTTR-UHFFFAOYSA-N
XLogP4.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate
CID 170816724
tert-butyl (3S)-3-(2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 102193134
ethyl 3-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816883
methyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816117
methyl 3-[4-(2-methoxyphenyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816112
3-(4-propoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815892
methyl 3-(4-chloro-3-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816343
3-(4-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815694
ethyl 3-(4-ethoxy-3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816824
methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816247
3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815684
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate
CID 12680495

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The IUPAC name of tert-butyl 3-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (CID 101449146) is tert-butyl 3-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The canonical SMILES for tert-butyl 3-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is COc1ccc(C(CC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of tert-butyl 3-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The InChIKey is LFQMFQXXRXWTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BO5/c1-18(2,3)24-17(22)13-16(14-9-11-15(23-8)12-10-14)21-25-19(4,5)20(6,7)26-21/h9-12,16H,13H2,1-8H3.
What are the key properties of tert-butyl 3-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
tert-butyl 3-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate has a molecular weight of 362.28 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is sourced from PubChem (CID 101449146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).