tert-butyl N-[3-methyl-1-oxo-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]butan-2-yl]carbamate

C25H41BN4O7S — CID 71632631

About tert-butyl N-[3-methyl-1-oxo-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]butan-2-yl]carbamate

tert-butyl N-[3-methyl-1-oxo-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]butan-2-yl]carbamate (PubChem CID 71632631) has the molecular formula C25H41BN4O7S and a molecular weight of 552.50 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-oxo-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-methyl-1-oxo-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 71632631
• Molecular Formula: C25H41BN4O7S
• Molecular Weight: 552.50 g/mol
• Exact Mass: 552.28
• IUPAC Name: tert-butyl N-[3-methyl-1-oxo-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]butan-2-yl]carbamate
• SMILES: CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(S(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
• InChI: InChI=1S/C25H41BN4O7S/c1-16(2)19(29-22(32)35-23(3,4)5)20(31)30-12-10-18(11-13-30)38(33,34)21-27-14-17(15-28-21)26-36-24(6,7)25(8,9)37-26/h14-16,18-19H,10-13H2,1-9H3,(H,29,32)
• InChIKey: AVBDZDYTKXNLSC-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 137.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.50
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-oxo-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-methyl-1-oxo-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]butan-2-yl]carbamate (CID 71632631) is tert-butyl N-[3-methyl-1-oxo-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-methyl-1-oxo-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-methyl-1-oxo-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]butan-2-yl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(S(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.

What is the InChIKey of tert-butyl N-[3-methyl-1-oxo-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]butan-2-yl]carbamate?

The InChIKey is AVBDZDYTKXNLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41BN4O7S/c1-16(2)19(29-22(32)35-23(3,4)5)20(31)30-12-10-18(11-13-30)38(33,34)21-27-14-17(15-28-21)26-36-24(6,7)25(8,9)37-26/h14-16,18-19H,10-13H2,1-9H3,(H,29,32).

What are the key properties of tert-butyl N-[3-methyl-1-oxo-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]butan-2-yl]carbamate?

tert-butyl N-[3-methyl-1-oxo-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]butan-2-yl]carbamate has a molecular weight of 552.50 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-methyl-1-oxo-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 71632631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).