methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cubane-1-carboxylate

C16H21BO4 — CID 142436748

IUPACmethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cubane-1-carboxylate
SMILESCOC(=O)C12C3C4C1C1C2C3C41B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H21BO4/c1-13(2)14(3,4)21-17(20-13)16-9-6-10(16)8-11(16)7(9)15(6,8)12(18)19-5/h6-11H,1-5H3
InChIKeyRPSGDALXKCXMGX-UHFFFAOYSA-N
MW288.15 g/mol
LogP1.74
Rot. Bonds2

About methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cubane-1-carboxylate

methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cubane-1-carboxylate (PubChem CID 142436748) has the molecular formula C16H21BO4 and a molecular weight of 288.15 g/mol. Its IUPAC name is methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cubane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cubane-1-carboxylate
PubChem CID142436748
Molecular FormulaC16H21BO4
Molecular Weight288.15 g/mol
Exact Mass288.15
IUPAC Namemethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cubane-1-carboxylate
SMILESCOC(=O)C12C3C4C1C1C2C3C41B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H21BO4/c1-13(2)14(3,4)21-17(20-13)16-9-6-10(16)8-11(16)7(9)15(6,8)12(18)19-5/h6-11H,1-5H3
InChIKeyRPSGDALXKCXMGX-UHFFFAOYSA-N
XLogP1.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cubane-1-carboxylate?
The IUPAC name of methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cubane-1-carboxylate (CID 142436748) is methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cubane-1-carboxylate.
What is the SMILES notation for methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cubane-1-carboxylate?
The canonical SMILES for methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cubane-1-carboxylate is COC(=O)C12C3C4C1C1C2C3C41B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cubane-1-carboxylate?
The InChIKey is RPSGDALXKCXMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BO4/c1-13(2)14(3,4)21-17(20-13)16-9-6-10(16)8-11(16)7(9)15(6,8)12(18)19-5/h6-11H,1-5H3.
What are the key properties of methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cubane-1-carboxylate?
methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cubane-1-carboxylate has a molecular weight of 288.15 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cubane-1-carboxylate is sourced from PubChem (CID 142436748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).