tert-butyl (4S,5R)-4-(bromomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C12H22BrNO3 — CID 25324510

IUPACtert-butyl (4S,5R)-4-(bromomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CBr
InChIInChI=1S/C12H22BrNO3/c1-8-9(7-13)14(12(5,6)16-8)10(15)17-11(2,3)4/h8-9H,7H2,1-6H3/t8-,9-/m1/s1
InChIKeyVEULXYRJGBJWFF-RKDXNWHRSA-N
MW308.22 g/mol
LogP3.14
Rot. Bonds1

About tert-butyl (4S,5R)-4-(bromomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-(bromomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 25324510) has the molecular formula C12H22BrNO3 and a molecular weight of 308.22 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(bromomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(bromomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID25324510
Molecular FormulaC12H22BrNO3
Molecular Weight308.22 g/mol
Exact Mass307.08
IUPAC Nametert-butyl (4S,5R)-4-(bromomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CBr
InChIInChI=1S/C12H22BrNO3/c1-8-9(7-13)14(12(5,6)16-8)10(15)17-11(2,3)4/h8-9H,7H2,1-6H3/t8-,9-/m1/s1
InChIKeyVEULXYRJGBJWFF-RKDXNWHRSA-N
XLogP3.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (4S,5R)-4-(bromomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-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 (4S,5R)-4-(bromomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(bromomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 25324510) is tert-butyl (4S,5R)-4-(bromomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(bromomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(bromomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CBr.
What is the InChIKey of tert-butyl (4S,5R)-4-(bromomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is VEULXYRJGBJWFF-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H22BrNO3/c1-8-9(7-13)14(12(5,6)16-8)10(15)17-11(2,3)4/h8-9H,7H2,1-6H3/t8-,9-/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-(bromomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(bromomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 308.22 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-(bromomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 25324510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).