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

C26H38BBrN4O6 — CID 161178049

IUPACtert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cncc(B2OC(C)(C)C(C)(C)O2)c1.CC(C)(C)OC(=O)Nc1cncc(Br)c1
InChIInChI=1S/C16H25BN2O4.C10H13BrN2O2/c1-14(2,3)21-13(20)19-12-8-11(9-18-10-12)17-22-15(4,5)16(6,7)23-17;1-10(2,3)15-9(14)13-8-4-7(11)5-12-6-8/h8-10H,1-7H3,(H,19,20);4-6H,1-3H3,(H,13,14)
InChIKeyUSBOXNLCEFIQJT-UHFFFAOYSA-N
MW593.33 g/mol
LogP5.92
Rot. Bonds3

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

tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate (PubChem CID 161178049) has the molecular formula C26H38BBrN4O6 and a molecular weight of 593.33 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
PubChem CID161178049
Molecular FormulaC26H38BBrN4O6
Molecular Weight593.33 g/mol
Exact Mass592.21
IUPAC Nametert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cncc(B2OC(C)(C)C(C)(C)O2)c1.CC(C)(C)OC(=O)Nc1cncc(Br)c1
InChIInChI=1S/C16H25BN2O4.C10H13BrN2O2/c1-14(2,3)21-13(20)19-12-8-11(9-18-10-12)17-22-15(4,5)16(6,7)23-17;1-10(2,3)15-9(14)13-8-4-7(11)5-12-6-8/h8-10H,1-7H3,(H,19,20);4-6H,1-3H3,(H,13,14)
InChIKeyUSBOXNLCEFIQJT-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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Related Compounds

5-Amino-2-bromopyridine, 5-BOC protected
CID 7204889
tert-butyl N-[(3S)-1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 75384597
tert-Butyl (5-bromopyridin-3-yl)carbamate
CID 11403050
Tert-butyl 4-(5-bromopyridin-3-yl)piperazine-1-carboxylate
CID 11653049
(2-Bromo-Pyridin-3-Yl)-Carbamic Acid Tert-Butyl Ester
CID 14177127
Tert-butyl 4-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)piperazine-1-carboxylate
CID 66836703
ethyl N-[1-(5-bromo-3-pyridinyl)piperidin-3-yl]carbamate
CID 71871236
tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate
CID 134357753
tert-butyl (3R,4S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate
CID 140850850
tert-butyl (3S,4R)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate
CID 140957127
tert-butyl (3R)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate
CID 146962165
Tert-butyl 4-[[(5-bromo-3-pyridinyl)amino]methyl]-4-fluoropiperidine-1-carboxylate
CID 153656052

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate (CID 161178049) is tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cncc(B2OC(C)(C)C(C)(C)O2)c1.CC(C)(C)OC(=O)Nc1cncc(Br)c1.
What is the InChIKey of tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate?
The InChIKey is USBOXNLCEFIQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BN2O4.C10H13BrN2O2/c1-14(2,3)21-13(20)19-12-8-11(9-18-10-12)17-22-15(4,5)16(6,7)23-17;1-10(2,3)15-9(14)13-8-4-7(11)5-12-6-8/h8-10H,1-7H3,(H,19,20);4-6H,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate?
tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-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-3-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate is sourced from PubChem (CID 161178049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).