tert-butyl (3R)-3-[methyl-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate

C24H37BN2O5 — CID 176731385

About tert-butyl (3R)-3-[methyl-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[methyl-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 176731385) has the molecular formula C24H37BN2O5 and a molecular weight of 444.38 g/mol. Its IUPAC name is tert-butyl (3R)-3-[methyl-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[methyl-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 176731385
• Molecular Formula: C24H37BN2O5
• Molecular Weight: 444.38 g/mol
• Exact Mass: 444.28
• IUPAC Name: tert-butyl (3R)-3-[methyl-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate
• SMILES: Cc1ccc(C(=O)N(C)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C24H37BN2O5/c1-16-10-11-17(14-19(16)25-31-23(5,6)24(7,8)32-25)20(28)26(9)18-12-13-27(15-18)21(29)30-22(2,3)4/h10-11,14,18H,12-13,15H2,1-9H3/t18-/m1/s1
• InChIKey: JBBWYLVPNCPCHV-GOSISDBHSA-N
• XLogP: 3.38
• TPSA: 68.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.38
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[methyl-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[methyl-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate (CID 176731385) is tert-butyl (3R)-3-[methyl-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[methyl-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[methyl-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate is Cc1ccc(C(=O)N(C)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of tert-butyl (3R)-3-[methyl-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is JBBWYLVPNCPCHV-GOSISDBHSA-N. The full InChI is InChI=1S/C24H37BN2O5/c1-16-10-11-17(14-19(16)25-31-23(5,6)24(7,8)32-25)20(28)26(9)18-12-13-27(15-18)21(29)30-22(2,3)4/h10-11,14,18H,12-13,15H2,1-9H3/t18-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[methyl-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[methyl-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 444.38 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[methyl-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176731385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).