tert-butyl 2-bromo-2-[(3R)-3-methylmorpholin-4-yl]acetate

C11H20BrNO3 — CID 155290587

IUPACtert-butyl 2-bromo-2-[(3R)-3-methylmorpholin-4-yl]acetate
SMILESC[C@@H]1COCCN1C(Br)C(=O)OC(C)(C)C
InChIInChI=1S/C11H20BrNO3/c1-8-7-15-6-5-13(8)9(12)10(14)16-11(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9?/m1/s1
InChIKeyYNTHYFXKGOYAHG-VEDVMXKPSA-N
MW294.19 g/mol
LogP1.77
Rot. Bonds2

About tert-butyl 2-bromo-2-[(3R)-3-methylmorpholin-4-yl]acetate

tert-butyl 2-bromo-2-[(3R)-3-methylmorpholin-4-yl]acetate (PubChem CID 155290587) has the molecular formula C11H20BrNO3 and a molecular weight of 294.19 g/mol. Its IUPAC name is tert-butyl 2-bromo-2-[(3R)-3-methylmorpholin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-bromo-2-[(3R)-3-methylmorpholin-4-yl]acetate
PubChem CID155290587
Molecular FormulaC11H20BrNO3
Molecular Weight294.19 g/mol
Exact Mass293.06
IUPAC Nametert-butyl 2-bromo-2-[(3R)-3-methylmorpholin-4-yl]acetate
SMILESC[C@@H]1COCCN1C(Br)C(=O)OC(C)(C)C
InChIInChI=1S/C11H20BrNO3/c1-8-7-15-6-5-13(8)9(12)10(14)16-11(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9?/m1/s1
InChIKeyYNTHYFXKGOYAHG-VEDVMXKPSA-N
XLogP1.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-2-methyl-4-(3-methylmorpholin-4-yl)pentanoate
CID 64711913
tert-butyl (2S)-3-methyl-2-[(3S)-3-(oxan-4-yl)morpholin-4-yl]butanoate
CID 178087088
2-(3-methylmorpholin-4-yl)propanehydrazide
CID 63573861
tert-butyl 2-[3-(cyclopropylcarbamoyl)morpholin-4-yl]propanoate
CID 83101961
3-amino-2,2,3-trimethyl-1-[(3R)-3-methylmorpholin-4-yl]butan-1-one
CID 106774586
methyl 2-(cyclopropylamino)-2-methyl-4-(3-methylmorpholin-4-yl)pentanoate
CID 64711132
(2R)-2-amino-3,3-dimethyl-1-(3-methylmorpholin-4-yl)butan-1-one
CID 103928483
tert-butyl (2S)-2-bromopropanoate
CID 12882378
(2R)-2-[(3R)-3-methylmorpholin-4-yl]propan-1-amine
CID 124710087
2-(3-methylmorpholin-4-yl)pentanoic acid
CID 83041172
(3R)-N-tert-butyl-3-methylmorpholine-4-carboxamide
CID 106774167
tert-butyl (2S)-3-methyl-2-[(3R)-3-(pyridine-4-carbonyl)morpholin-4-yl]butanoate
CID 178086870

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-2-[(3R)-3-methylmorpholin-4-yl]acetate?
The IUPAC name of tert-butyl 2-bromo-2-[(3R)-3-methylmorpholin-4-yl]acetate (CID 155290587) is tert-butyl 2-bromo-2-[(3R)-3-methylmorpholin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-bromo-2-[(3R)-3-methylmorpholin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-bromo-2-[(3R)-3-methylmorpholin-4-yl]acetate is C[C@@H]1COCCN1C(Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-bromo-2-[(3R)-3-methylmorpholin-4-yl]acetate?
The InChIKey is YNTHYFXKGOYAHG-VEDVMXKPSA-N. The full InChI is InChI=1S/C11H20BrNO3/c1-8-7-15-6-5-13(8)9(12)10(14)16-11(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9?/m1/s1.
What are the key properties of tert-butyl 2-bromo-2-[(3R)-3-methylmorpholin-4-yl]acetate?
tert-butyl 2-bromo-2-[(3R)-3-methylmorpholin-4-yl]acetate has a molecular weight of 294.19 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-2-[(3R)-3-methylmorpholin-4-yl]acetate is sourced from PubChem (CID 155290587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).