tert-butyl 2-(5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C15H19BrN2O2 — CID 162524295

IUPACtert-butyl 2-(5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CCC1c1cncc(Br)c1
InChIInChI=1S/C15H19BrN2O2/c1-15(2,3)20-14(19)18-7-5-4-6-13(18)11-8-12(16)10-17-9-11/h4-5,8-10,13H,6-7H2,1-3H3
InChIKeyAIJJAHBJQQLHLV-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.08
Rot. Bonds1

About tert-butyl 2-(5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 2-(5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 162524295) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID162524295
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Nametert-butyl 2-(5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CCC1c1cncc(Br)c1
InChIInChI=1S/C15H19BrN2O2/c1-15(2,3)20-14(19)18-7-5-4-6-13(18)11-8-12(16)10-17-9-11/h4-5,8-10,13H,6-7H2,1-3H3
InChIKeyAIJJAHBJQQLHLV-UHFFFAOYSA-N
XLogP4.08
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 85431629
tert-butyl 2-(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 175829353
tert-butyl (2R)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 15480236
tert-butyl 2-[[(5-bromo-3-pyridinyl)-methylamino]methyl]azetidine-1-carboxylate
CID 91241009
tert-butyl (2R)-2-[2-[(5-bromo-3-pyridinyl)amino]ethyl]azetidine-1-carboxylate
CID 70231955
tert-butyl 4-[(5-bromo-3-pyridinyl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107095257
tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 155715861
tert-butyl 4-[2-(5-bromo-3-pyridinyl)acetyl]piperazine-1-carboxylate
CID 169488557
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl 2-[2-[(5-bromo-3-pyridinyl)amino]propyl]azepane-1-carboxylate
CID 114222267
tert-butyl N-[4-[(5-bromo-3-pyridinyl)methylamino]cyclohexyl]carbamate
CID 104856976
tert-butyl 3-[(5-bromo-3-pyridinyl)amino]-3-methylazetidine-1-carboxylate
CID 155098018

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 162524295) is tert-butyl 2-(5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=CCC1c1cncc(Br)c1.
What is the InChIKey of tert-butyl 2-(5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is AIJJAHBJQQLHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-15(2,3)20-14(19)18-7-5-4-6-13(18)11-8-12(16)10-17-9-11/h4-5,8-10,13H,6-7H2,1-3H3.
What are the key properties of tert-butyl 2-(5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 2-(5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 339.23 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 162524295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).