tert-butyl 3-(2-bromoacetyl)azetidine-1-carboxylate

C10H16BrNO3 — CID 90357297

IUPACtert-butyl 3-(2-bromoacetyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)CBr)C1
InChIInChI=1S/C10H16BrNO3/c1-10(2,3)15-9(14)12-5-7(6-12)8(13)4-11/h7H,4-6H2,1-3H3
InChIKeyUZVUBCSVTGJSBL-UHFFFAOYSA-N
MW278.15 g/mol
LogP1.82
Rot. Bonds2

About tert-butyl 3-(2-bromoacetyl)azetidine-1-carboxylate

tert-butyl 3-(2-bromoacetyl)azetidine-1-carboxylate (PubChem CID 90357297) has the molecular formula C10H16BrNO3 and a molecular weight of 278.15 g/mol. Its IUPAC name is tert-butyl 3-(2-bromoacetyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-bromoacetyl)azetidine-1-carboxylate
PubChem CID90357297
Molecular FormulaC10H16BrNO3
Molecular Weight278.15 g/mol
Exact Mass277.03
IUPAC Nametert-butyl 3-(2-bromoacetyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)CBr)C1
InChIInChI=1S/C10H16BrNO3/c1-10(2,3)15-9(14)12-5-7(6-12)8(13)4-11/h7H,4-6H2,1-3H3
InChIKeyUZVUBCSVTGJSBL-UHFFFAOYSA-N
XLogP1.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(2-bromoacetyl)azetidine-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-(2-bromoacetyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-bromoacetyl)azetidine-1-carboxylate (CID 90357297) is tert-butyl 3-(2-bromoacetyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-bromoacetyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-bromoacetyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)CBr)C1.
What is the InChIKey of tert-butyl 3-(2-bromoacetyl)azetidine-1-carboxylate?
The InChIKey is UZVUBCSVTGJSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNO3/c1-10(2,3)15-9(14)12-5-7(6-12)8(13)4-11/h7H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-(2-bromoacetyl)azetidine-1-carboxylate?
tert-butyl 3-(2-bromoacetyl)azetidine-1-carboxylate has a molecular weight of 278.15 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-bromoacetyl)azetidine-1-carboxylate is sourced from PubChem (CID 90357297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).