tert-butyl N-[1-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate

C27H40BN5O6 — CID 155772609

About tert-butyl N-[1-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 155772609) has the molecular formula C27H40BN5O6 and a molecular weight of 541.46 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate
• PubChem CID: 155772609
• Molecular Formula: C27H40BN5O6
• Molecular Weight: 541.46 g/mol
• Exact Mass: 541.31
• IUPAC Name: tert-butyl N-[1-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate
• SMILES: COCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1-c1cnc(N2CCC(N(C)C(=O)OC(C)(C)C)C2)nn1
• InChI: InChI=1S/C27H40BN5O6/c1-25(2,3)37-24(34)32(8)19-12-13-33(16-19)23-29-15-21(30-31-23)20-11-10-18(14-22(20)36-17-35-9)28-38-26(4,5)27(6,7)39-28/h10-11,14-15,19H,12-13,16-17H2,1-9H3
• InChIKey: CYVKZVFAGISMAW-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 108.37 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.46
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[1-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate (CID 155772609) is tert-butyl N-[1-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[1-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate is COCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1-c1cnc(N2CCC(N(C)C(=O)OC(C)(C)C)C2)nn1.

What is the InChIKey of tert-butyl N-[1-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate?

The InChIKey is CYVKZVFAGISMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40BN5O6/c1-25(2,3)37-24(34)32(8)19-12-13-33(16-19)23-29-15-21(30-31-23)20-11-10-18(14-22(20)36-17-35-9)28-38-26(4,5)27(6,7)39-28/h10-11,14-15,19H,12-13,16-17H2,1-9H3.

What are the key properties of tert-butyl N-[1-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate?

tert-butyl N-[1-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 541.46 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 155772609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).