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

C26H38BBrN4O6 — CID 68814287

IUPACtert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.CC(C)(C)OC(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C16H25BN2O4.C10H13BrN2O2/c1-14(2,3)21-13(20)19-12-9-8-11(10-18-12)17-22-15(4,5)16(6,7)23-17;1-10(2,3)15-9(14)13-8-5-4-7(11)6-12-8/h8-10H,1-7H3,(H,18,19,20);4-6H,1-3H3,(H,12,13,14)
InChIKeyWSKGPUQSHJWVQE-UHFFFAOYSA-N
MW593.33 g/mol
LogP5.92
Rot. Bonds3

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

tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate (PubChem CID 68814287) has the molecular formula C26H38BBrN4O6 and a molecular weight of 593.33 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
PubChem CID68814287
Molecular FormulaC26H38BBrN4O6
Molecular Weight593.33 g/mol
Exact Mass592.21
IUPAC Nametert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.CC(C)(C)OC(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C16H25BN2O4.C10H13BrN2O2/c1-14(2,3)21-13(20)19-12-9-8-11(10-18-12)17-22-15(4,5)16(6,7)23-17;1-10(2,3)15-9(14)13-8-5-4-7(11)6-12-8/h8-10H,1-7H3,(H,18,19,20);4-6H,1-3H3,(H,12,13,14)
InChIKeyWSKGPUQSHJWVQE-UHFFFAOYSA-N
XLogP5.92
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.33
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate (CID 68814287) is tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.CC(C)(C)OC(=O)Nc1ccc(Br)cn1.
What is the InChIKey of tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate?
The InChIKey is WSKGPUQSHJWVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BN2O4.C10H13BrN2O2/c1-14(2,3)21-13(20)19-12-9-8-11(10-18-12)17-22-15(4,5)16(6,7)23-17;1-10(2,3)15-9(14)13-8-5-4-7(11)6-12-8/h8-10H,1-7H3,(H,18,19,20);4-6H,1-3H3,(H,12,13,14).
What are the key properties of tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate?
tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate has a molecular weight of 593.33 g/mol, XLogP of 5.92, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate is sourced from PubChem (CID 68814287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).