[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone

C18H26BClN2O3 — CID 176731312

About [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone

[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone (PubChem CID 176731312) has the molecular formula C18H26BClN2O3 and a molecular weight of 364.68 g/mol. Its IUPAC name is [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone
• PubChem CID: 176731312
• Molecular Formula: C18H26BClN2O3
• Molecular Weight: 364.68 g/mol
• Exact Mass: 364.17
• IUPAC Name: [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone
• SMILES: CNC1CCN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(Cl)c2)C1
• InChI: InChI=1S/C18H26BClN2O3/c1-17(2)18(3,4)25-19(24-17)14-7-6-12(10-15(14)20)16(23)22-9-8-13(11-22)21-5/h6-7,10,13,21H,8-9,11H2,1-5H3
• InChIKey: BUSWBGFKKQVANM-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.68
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone?

The IUPAC name of [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone (CID 176731312) is [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone?

The canonical SMILES for [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone is CNC1CCN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(Cl)c2)C1.

What is the InChIKey of [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone?

The InChIKey is BUSWBGFKKQVANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BClN2O3/c1-17(2)18(3,4)25-19(24-17)14-7-6-12(10-15(14)20)16(23)22-9-8-13(11-22)21-5/h6-7,10,13,21H,8-9,11H2,1-5H3.

What are the key properties of [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone?

[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone has a molecular weight of 364.68 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 176731312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).