tert-butyl N-(2-hydroxyethyl)-N-[[6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-3-pyridinyl]methyl]carbamate

C27H38BN3O6 — CID 166504411

About tert-butyl N-(2-hydroxyethyl)-N-[[6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-3-pyridinyl]methyl]carbamate

tert-butyl N-(2-hydroxyethyl)-N-[[6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-3-pyridinyl]methyl]carbamate (PubChem CID 166504411) has the molecular formula C27H38BN3O6 and a molecular weight of 511.43 g/mol. Its IUPAC name is tert-butyl N-(2-hydroxyethyl)-N-[[6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-3-pyridinyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(2-hydroxyethyl)-N-[[6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-3-pyridinyl]methyl]carbamate
• PubChem CID: 166504411
• Molecular Formula: C27H38BN3O6
• Molecular Weight: 511.43 g/mol
• Exact Mass: 511.29
• IUPAC Name: tert-butyl N-(2-hydroxyethyl)-N-[[6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-3-pyridinyl]methyl]carbamate
• SMILES: Cc1c(NC(=O)c2ccc(CN(CCO)C(=O)OC(C)(C)C)cn2)cccc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C27H38BN3O6/c1-18-20(28-36-26(5,6)27(7,8)37-28)10-9-11-21(18)30-23(33)22-13-12-19(16-29-22)17-31(14-15-32)24(34)35-25(2,3)4/h9-13,16,32H,14-15,17H2,1-8H3,(H,30,33)
• InChIKey: NNZSEQWPPQJXBQ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.43
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
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-hydroxyethyl)-N-[[6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-3-pyridinyl]methyl]carbamate?

The IUPAC name of tert-butyl N-(2-hydroxyethyl)-N-[[6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-3-pyridinyl]methyl]carbamate (CID 166504411) is tert-butyl N-(2-hydroxyethyl)-N-[[6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-3-pyridinyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-(2-hydroxyethyl)-N-[[6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-3-pyridinyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-(2-hydroxyethyl)-N-[[6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-3-pyridinyl]methyl]carbamate is Cc1c(NC(=O)c2ccc(CN(CCO)C(=O)OC(C)(C)C)cn2)cccc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of tert-butyl N-(2-hydroxyethyl)-N-[[6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-3-pyridinyl]methyl]carbamate?

The InChIKey is NNZSEQWPPQJXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38BN3O6/c1-18-20(28-36-26(5,6)27(7,8)37-28)10-9-11-21(18)30-23(33)22-13-12-19(16-29-22)17-31(14-15-32)24(34)35-25(2,3)4/h9-13,16,32H,14-15,17H2,1-8H3,(H,30,33).

What are the key properties of tert-butyl N-(2-hydroxyethyl)-N-[[6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-3-pyridinyl]methyl]carbamate?

tert-butyl N-(2-hydroxyethyl)-N-[[6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-3-pyridinyl]methyl]carbamate has a molecular weight of 511.43 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2-hydroxyethyl)-N-[[6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 166504411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).