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

C24H39BN4O7S — CID 71632624

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

tert-butyl N-[3-methyl-1-oxo-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 71632624) has the molecular formula C24H39BN4O7S and a molecular weight of 538.48 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-oxo-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-methyl-1-oxo-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 71632624
• Molecular Formula: C24H39BN4O7S
• Molecular Weight: 538.48 g/mol
• Exact Mass: 538.26
• IUPAC Name: tert-butyl N-[3-methyl-1-oxo-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-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)C1
• InChI: InChI=1S/C24H39BN4O7S/c1-15(2)18(28-21(31)34-22(3,4)5)19(30)29-11-10-17(14-29)37(32,33)20-26-12-16(13-27-20)25-35-23(6,7)24(8,9)36-25/h12-13,15,17-18H,10-11,14H2,1-9H3,(H,28,31)
• InChIKey: AUVLZPOIMAFRMT-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 137.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.48
LogP ≤ 5	1.70
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-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-methyl-1-oxo-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]butan-2-yl]carbamate (CID 71632624) is tert-butyl N-[3-methyl-1-oxo-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]butan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-methyl-1-oxo-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-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)C1.

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

The InChIKey is AUVLZPOIMAFRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39BN4O7S/c1-15(2)18(28-21(31)34-22(3,4)5)19(30)29-11-10-17(14-29)37(32,33)20-26-12-16(13-27-20)25-35-23(6,7)24(8,9)36-25/h12-13,15,17-18H,10-11,14H2,1-9H3,(H,28,31).

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

tert-butyl N-[3-methyl-1-oxo-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 538.48 g/mol, XLogP of 1.70, 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-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 71632624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).