tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate

C21H33BN2O6 — CID 148899735

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate (PubChem CID 148899735) has the molecular formula C21H33BN2O6 and a molecular weight of 420.32 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
• PubChem CID: 148899735
• Molecular Formula: C21H33BN2O6
• Molecular Weight: 420.32 g/mol
• Exact Mass: 420.24
• IUPAC Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(B2OC(C)(C)C(C)(C)O2)ccn1
• InChI: InChI=1S/C21H33BN2O6/c1-18(2,3)27-16(25)24(17(26)28-19(4,5)6)15-13-14(11-12-23-15)22-29-20(7,8)21(9,10)30-22/h11-13H,1-10H3
• InChIKey: PGOADYRAJDGOTD-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 87.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.32
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate (CID 148899735) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(B2OC(C)(C)C(C)(C)O2)ccn1.

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

The InChIKey is PGOADYRAJDGOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BN2O6/c1-18(2,3)27-16(25)24(17(26)28-19(4,5)6)15-13-14(11-12-23-15)22-29-20(7,8)21(9,10)30-22/h11-13H,1-10H3.

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

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate has a molecular weight of 420.32 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate is sourced from PubChem (CID 148899735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).