tert-butyl 2-[[3-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate

C22H33BClNO5 — CID 171773376

About tert-butyl 2-[[3-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate

tert-butyl 2-[[3-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate (PubChem CID 171773376) has the molecular formula C22H33BClNO5 and a molecular weight of 437.77 g/mol. Its IUPAC name is tert-butyl 2-[[3-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate
• PubChem CID: 171773376
• Molecular Formula: C22H33BClNO5
• Molecular Weight: 437.77 g/mol
• Exact Mass: 437.21
• IUPAC Name: tert-butyl 2-[[3-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCOC(Cc2cccc(Cl)c2B2OC(C)(C)C(C)(C)O2)C1
• InChI: InChI=1S/C22H33BClNO5/c1-20(2,3)28-19(26)25-11-12-27-16(14-25)13-15-9-8-10-17(24)18(15)23-29-21(4,5)22(6,7)30-23/h8-10,16H,11-14H2,1-7H3
• InChIKey: RMWSZGYZKYRYEU-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 57.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.77
LogP ≤ 5	3.82
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 2-[[3-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl 2-[[3-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate (CID 171773376) is tert-butyl 2-[[3-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl 2-[[3-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl 2-[[3-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(Cc2cccc(Cl)c2B2OC(C)(C)C(C)(C)O2)C1.

What is the InChIKey of tert-butyl 2-[[3-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate?

The InChIKey is RMWSZGYZKYRYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BClNO5/c1-20(2,3)28-19(26)25-11-12-27-16(14-25)13-15-9-8-10-17(24)18(15)23-29-21(4,5)22(6,7)30-23/h8-10,16H,11-14H2,1-7H3.

What are the key properties of tert-butyl 2-[[3-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate?

tert-butyl 2-[[3-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate has a molecular weight of 437.77 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 171773376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).