2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate

C11H18BrNO4 — CID 162508735

IUPAC2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)(Br)C(=O)OCCN1CCOCC1
InChIInChI=1S/C11H18BrNO4/c1-9(14)11(2,12)10(15)17-8-5-13-3-6-16-7-4-13/h3-8H2,1-2H3
InChIKeyIKRUALWKZLGBOR-UHFFFAOYSA-N
MW308.17 g/mol
LogP0.60
Rot. Bonds5

About 2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate

2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate (PubChem CID 162508735) has the molecular formula C11H18BrNO4 and a molecular weight of 308.17 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate
PubChem CID162508735
Molecular FormulaC11H18BrNO4
Molecular Weight308.17 g/mol
Exact Mass307.04
IUPAC Name2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)(Br)C(=O)OCCN1CCOCC1
InChIInChI=1S/C11H18BrNO4/c1-9(14)11(2,12)10(15)17-8-5-13-3-6-16-7-4-13/h3-8H2,1-2H3
InChIKeyIKRUALWKZLGBOR-UHFFFAOYSA-N
XLogP0.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methane;2-morpholin-4-ylethyl 2,2-dimethylpropanoate
CID 159132677
2-morpholin-4-ylethyl 2,2-dimethylpropanoate;3-piperidin-1-ylpropyl 2,2-dimethylpropanoate
CID 158258538
2-morpholin-4-ylethyl 2-bromoacetate
CID 118035535
2-morpholin-4-ylethyl 2-bromobutanoate
CID 118876089
2-[16-[2-(4,4-dimethylpentanoyloxy)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl 4,4-dimethylpentanoate
CID 102070429
ethane;2-morpholin-4-ylethyl 2-methylpropanoate
CID 156731056
2-morpholin-4-ylethyl (NZ)-N-(1-aminoethylidene)carbamate
CID 20754847
bis(2-morpholin-4-ylethyl) but-2-enedioate
CID 69032977
2-morpholin-4-ylethyl 3,3,3-trifluoropropanoate
CID 166930136
1-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]ethanone
CID 82064195
2-hydroxyethyl 2-methylpropanoate;2-morpholin-4-ylethyl 2-methylpropanoate
CID 158502443
2-morpholin-4-ylethyl N-tert-butyl-N-(2-phenylethyl)carbamate
CID 175010495

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate?
The IUPAC name of 2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate (CID 162508735) is 2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate.
What is the SMILES notation for 2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate?
The canonical SMILES for 2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate is CC(=O)C(C)(Br)C(=O)OCCN1CCOCC1.
What is the InChIKey of 2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate?
The InChIKey is IKRUALWKZLGBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO4/c1-9(14)11(2,12)10(15)17-8-5-13-3-6-16-7-4-13/h3-8H2,1-2H3.
What are the key properties of 2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate?
2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate has a molecular weight of 308.17 g/mol, XLogP of 0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate is sourced from PubChem (CID 162508735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).