tert-butyl (2S)-2-(bromomethyl)morpholine-4-carboxylate

C10H18BrNO3 — CID 69388802

IUPACtert-butyl (2S)-2-(bromomethyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](CBr)C1
InChIInChI=1S/C10H18BrNO3/c1-10(2,3)15-9(13)12-4-5-14-8(6-11)7-12/h8H,4-7H2,1-3H3/t8-/m1/s1
InChIKeyRLXCSEPIBOWMOJ-MRVPVSSYSA-N
MW280.16 g/mol
LogP2.02
Rot. Bonds1

About tert-butyl (2S)-2-(bromomethyl)morpholine-4-carboxylate

tert-butyl (2S)-2-(bromomethyl)morpholine-4-carboxylate (PubChem CID 69388802) has the molecular formula C10H18BrNO3 and a molecular weight of 280.16 g/mol. Its IUPAC name is tert-butyl (2S)-2-(bromomethyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(bromomethyl)morpholine-4-carboxylate
PubChem CID69388802
Molecular FormulaC10H18BrNO3
Molecular Weight280.16 g/mol
Exact Mass279.05
IUPAC Nametert-butyl (2S)-2-(bromomethyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](CBr)C1
InChIInChI=1S/C10H18BrNO3/c1-10(2,3)15-9(13)12-4-5-14-8(6-11)7-12/h8H,4-7H2,1-3H3/t8-/m1/s1
InChIKeyRLXCSEPIBOWMOJ-MRVPVSSYSA-N
XLogP2.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-(bromomethyl)morpholine-4-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 (2S)-2-(bromomethyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(bromomethyl)morpholine-4-carboxylate (CID 69388802) is tert-butyl (2S)-2-(bromomethyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(bromomethyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(bromomethyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@H](CBr)C1.
What is the InChIKey of tert-butyl (2S)-2-(bromomethyl)morpholine-4-carboxylate?
The InChIKey is RLXCSEPIBOWMOJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H18BrNO3/c1-10(2,3)15-9(13)12-4-5-14-8(6-11)7-12/h8H,4-7H2,1-3H3/t8-/m1/s1.
What are the key properties of tert-butyl (2S)-2-(bromomethyl)morpholine-4-carboxylate?
tert-butyl (2S)-2-(bromomethyl)morpholine-4-carboxylate has a molecular weight of 280.16 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(bromomethyl)morpholine-4-carboxylate is sourced from PubChem (CID 69388802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).