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

C13H17BrN2O3 — CID 122673567

IUPACtert-butyl 3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ncco2)=CC(Br)C1
InChIInChI=1S/C13H17BrN2O3/c1-13(2,3)19-12(17)16-7-9(6-10(14)8-16)11-15-4-5-18-11/h4-6,10H,7-8H2,1-3H3
InChIKeyMQITUTWQBRZMCK-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.07
Rot. Bonds1

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

tert-butyl 3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 122673567) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is tert-butyl 3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID122673567
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Nametert-butyl 3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ncco2)=CC(Br)C1
InChIInChI=1S/C13H17BrN2O3/c1-13(2,3)19-12(17)16-7-9(6-10(14)8-16)11-15-4-5-18-11/h4-6,10H,7-8H2,1-3H3
InChIKeyMQITUTWQBRZMCK-UHFFFAOYSA-N
XLogP3.07
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-bromo-5-(1,3-oxazol-2-yl)-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 122673567) is tert-butyl 3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ncco2)=CC(Br)C1.
What is the InChIKey of tert-butyl 3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MQITUTWQBRZMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-13(2,3)19-12(17)16-7-9(6-10(14)8-16)11-15-4-5-18-11/h4-6,10H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 329.19 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 122673567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).