tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-2-carboxylate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylboronic acid

C31H56B2N2O8 — CID 159602214

IUPACtert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-2-carboxylate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylboronic acid
SMILESC.CC(C)(C)OC(=O)C1CC(CCB(O)O)CCN1.CC(C)(C)OC(=O)c1cc(CCB2OC(C)(C)C(C)(C)O2)ccn1
InChIInChI=1S/C18H28BNO4.C12H24BNO4.CH4/c1-16(2,3)22-15(21)14-12-13(9-11-20-14)8-10-19-23-17(4,5)18(6,7)24-19;1-12(2,3)18-11(15)10-8-9(5-7-14-10)4-6-13(16)17;/h9,11-12H,8,10H2,1-7H3;9-10,14,16-17H,4-8H2,1-3H3;1H4
InChIKeyMLPWUZUCWFERFK-UHFFFAOYSA-N
MW606.42 g/mol
LogP4.87
Rot. Bonds8

About tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-2-carboxylate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylboronic acid

tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-2-carboxylate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylboronic acid (PubChem CID 159602214) has the molecular formula C31H56B2N2O8 and a molecular weight of 606.42 g/mol. Its IUPAC name is tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-2-carboxylate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylboronic acid.

Molecular Properties

Compound Nametert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-2-carboxylate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylboronic acid
PubChem CID159602214
Molecular FormulaC31H56B2N2O8
Molecular Weight606.42 g/mol
Exact Mass606.42
IUPAC Nametert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-2-carboxylate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylboronic acid
SMILESC.CC(C)(C)OC(=O)C1CC(CCB(O)O)CCN1.CC(C)(C)OC(=O)c1cc(CCB2OC(C)(C)C(C)(C)O2)ccn1
InChIInChI=1S/C18H28BNO4.C12H24BNO4.CH4/c1-16(2,3)22-15(21)14-12-13(9-11-20-14)8-10-19-23-17(4,5)18(6,7)24-19;1-12(2,3)18-11(15)10-8-9(5-7-14-10)4-6-13(16)17;/h9,11-12H,8,10H2,1-7H3;9-10,14,16-17H,4-8H2,1-3H3;1H4
InChIKeyMLPWUZUCWFERFK-UHFFFAOYSA-N
XLogP4.87
TPSA136.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.42
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-2-carboxylate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylboronic acid?
The IUPAC name of tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-2-carboxylate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylboronic acid (CID 159602214) is tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-2-carboxylate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylboronic acid.
What is the SMILES notation for tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-2-carboxylate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylboronic acid?
The canonical SMILES for tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-2-carboxylate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylboronic acid is C.CC(C)(C)OC(=O)C1CC(CCB(O)O)CCN1.CC(C)(C)OC(=O)c1cc(CCB2OC(C)(C)C(C)(C)O2)ccn1.
What is the InChIKey of tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-2-carboxylate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylboronic acid?
The InChIKey is MLPWUZUCWFERFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BNO4.C12H24BNO4.CH4/c1-16(2,3)22-15(21)14-12-13(9-11-20-14)8-10-19-23-17(4,5)18(6,7)24-19;1-12(2,3)18-11(15)10-8-9(5-7-14-10)4-6-13(16)17;/h9,11-12H,8,10H2,1-7H3;9-10,14,16-17H,4-8H2,1-3H3;1H4.
What are the key properties of tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-2-carboxylate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylboronic acid?
tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-2-carboxylate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylboronic acid has a molecular weight of 606.42 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-2-carboxylate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylboronic acid is sourced from PubChem (CID 159602214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).