[3-tert-butyl-1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl] N-methylcarbamate

C18H29BN2O5 — CID 160929207

About [3-tert-butyl-1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl] N-methylcarbamate

[3-tert-butyl-1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl] N-methylcarbamate (PubChem CID 160929207) has the molecular formula C18H29BN2O5 and a molecular weight of 364.25 g/mol. Its IUPAC name is [3-tert-butyl-1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl] N-methylcarbamate.

Molecular Properties

• Compound Name: [3-tert-butyl-1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl] N-methylcarbamate
• PubChem CID: 160929207
• Molecular Formula: C18H29BN2O5
• Molecular Weight: 364.25 g/mol
• Exact Mass: 364.22
• IUPAC Name: [3-tert-butyl-1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl] N-methylcarbamate
• SMILES: CNC(=O)Oc1c(B2OC(C)(C)C(C)(C)O2)cn(C)c(=O)c1C(C)(C)C
• InChI: InChI=1S/C18H29BN2O5/c1-16(2,3)12-13(24-15(23)20-8)11(10-21(9)14(12)22)19-25-17(4,5)18(6,7)26-19/h10H,1-9H3,(H,20,23)
• InChIKey: STAQQTLLJJAPFH-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.25
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl] N-methylcarbamate?

The IUPAC name of [3-tert-butyl-1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl] N-methylcarbamate (CID 160929207) is [3-tert-butyl-1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl] N-methylcarbamate.

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

The canonical SMILES for [3-tert-butyl-1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl] N-methylcarbamate is CNC(=O)Oc1c(B2OC(C)(C)C(C)(C)O2)cn(C)c(=O)c1C(C)(C)C.

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

The InChIKey is STAQQTLLJJAPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BN2O5/c1-16(2,3)12-13(24-15(23)20-8)11(10-21(9)14(12)22)19-25-17(4,5)18(6,7)26-19/h10H,1-9H3,(H,20,23).

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

[3-tert-butyl-1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl] N-methylcarbamate has a molecular weight of 364.25 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-tert-butyl-1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl] N-methylcarbamate is sourced from PubChem (CID 160929207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).