tert-butyl (2S,5S)-2-(bromomethyl)-5-methylmorpholine-4-carboxylate

C11H20BrNO3 — CID 146665221

IUPACtert-butyl (2S,5S)-2-(bromomethyl)-5-methylmorpholine-4-carboxylate
SMILESC[C@H]1CO[C@H](CBr)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H20BrNO3/c1-8-7-15-9(5-12)6-13(8)10(14)16-11(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyOBJOQVLWWLTNLQ-DTWKUNHWSA-N
MW294.19 g/mol
LogP2.41
Rot. Bonds1

About tert-butyl (2S,5S)-2-(bromomethyl)-5-methylmorpholine-4-carboxylate

tert-butyl (2S,5S)-2-(bromomethyl)-5-methylmorpholine-4-carboxylate (PubChem CID 146665221) has the molecular formula C11H20BrNO3 and a molecular weight of 294.19 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-(bromomethyl)-5-methylmorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-(bromomethyl)-5-methylmorpholine-4-carboxylate
PubChem CID146665221
Molecular FormulaC11H20BrNO3
Molecular Weight294.19 g/mol
Exact Mass293.06
IUPAC Nametert-butyl (2S,5S)-2-(bromomethyl)-5-methylmorpholine-4-carboxylate
SMILESC[C@H]1CO[C@H](CBr)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H20BrNO3/c1-8-7-15-9(5-12)6-13(8)10(14)16-11(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyOBJOQVLWWLTNLQ-DTWKUNHWSA-N
XLogP2.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,5S)-2-cyano-5-methylmorpholine-4-carboxylate
CID 155290931
tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate
CID 86683704
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,3-dihydro-1H-inden-2-yl)methanone
CID 106894223
1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-cycloheptylethanone
CID 114459047
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
tert-butyl (1R,2R,5S)-2-(bromomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 135396643
1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-(3-ethoxycyclobutyl)ethanone
CID 103166689
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691054
tert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate
CID 178196758
tert-butyl (2R,5S)-4-amino-2,5-dimethylpiperidine-1-carboxylate
CID 170938178
ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
CID 162711929
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-fluorophenyl)methanone
CID 81211917

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-(bromomethyl)-5-methylmorpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-(bromomethyl)-5-methylmorpholine-4-carboxylate (CID 146665221) is tert-butyl (2S,5S)-2-(bromomethyl)-5-methylmorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-(bromomethyl)-5-methylmorpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-(bromomethyl)-5-methylmorpholine-4-carboxylate is C[C@H]1CO[C@H](CBr)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-2-(bromomethyl)-5-methylmorpholine-4-carboxylate?
The InChIKey is OBJOQVLWWLTNLQ-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H20BrNO3/c1-8-7-15-9(5-12)6-13(8)10(14)16-11(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9+/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-(bromomethyl)-5-methylmorpholine-4-carboxylate?
tert-butyl (2S,5S)-2-(bromomethyl)-5-methylmorpholine-4-carboxylate has a molecular weight of 294.19 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-(bromomethyl)-5-methylmorpholine-4-carboxylate is sourced from PubChem (CID 146665221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).