methyl 2-[4-(2-bromobutanoyl)morpholin-2-yl]acetate

C11H18BrNO4 — CID 115534261

IUPACmethyl 2-[4-(2-bromobutanoyl)morpholin-2-yl]acetate
SMILESCCC(Br)C(=O)N1CCOC(CC(=O)OC)C1
InChIInChI=1S/C11H18BrNO4/c1-3-9(12)11(15)13-4-5-17-8(7-13)6-10(14)16-2/h8-9H,3-7H2,1-2H3
InChIKeyJHACEJVMBAMHBA-UHFFFAOYSA-N
MW308.17 g/mol
LogP0.95
Rot. Bonds4

About methyl 2-[4-(2-bromobutanoyl)morpholin-2-yl]acetate

methyl 2-[4-(2-bromobutanoyl)morpholin-2-yl]acetate (PubChem CID 115534261) has the molecular formula C11H18BrNO4 and a molecular weight of 308.17 g/mol. Its IUPAC name is methyl 2-[4-(2-bromobutanoyl)morpholin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-bromobutanoyl)morpholin-2-yl]acetate
PubChem CID115534261
Molecular FormulaC11H18BrNO4
Molecular Weight308.17 g/mol
Exact Mass307.04
IUPAC Namemethyl 2-[4-(2-bromobutanoyl)morpholin-2-yl]acetate
SMILESCCC(Br)C(=O)N1CCOC(CC(=O)OC)C1
InChIInChI=1S/C11H18BrNO4/c1-3-9(12)11(15)13-4-5-17-8(7-13)6-10(14)16-2/h8-9H,3-7H2,1-2H3
InChIKeyJHACEJVMBAMHBA-UHFFFAOYSA-N
XLogP0.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(2,3-dimethylbutanoyl)morpholin-2-yl]acetate
CID 79806421
methyl 2-[4-(2-carbamothioyl-3-methylbutanoyl)morpholin-2-yl]acetate
CID 115534739
2-methylpropyl 2-(2-methoxy-2-oxoethyl)morpholine-4-carboxylate
CID 113330714
methyl 2-[4-(2-methylcyclopropanecarbonyl)morpholin-2-yl]acetate
CID 79806979
methyl 2-[4-(cyclobutanecarbonyl)morpholin-2-yl]acetate
CID 79806815
1-[2-(2-methoxy-2-oxoethyl)morpholine-4-carbonyl]azetidine-3-carboxylic acid
CID 115535465
methyl 2-[4-(4-chlorobutanoyl)morpholin-2-yl]acetate
CID 115534258
6-[2-(2-methoxy-2-oxoethyl)morpholin-4-yl]-6-oxohexanoic acid
CID 115534065
methyl 2-[4-(4-bromobenzoyl)morpholin-2-yl]acetate
CID 79806173
(2R)-2-[[2-(2-methoxy-2-oxoethyl)morpholine-4-carbonyl]amino]-3-methylbutanoic acid
CID 115535493
methyl 2-[4-(3-acetamidopropanoyl)morpholin-2-yl]acetate
CID 79807285
2-[4-[(2S)-2-amino-3-methylpentanoyl]morpholin-2-yl]acetic acid
CID 66433819

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-bromobutanoyl)morpholin-2-yl]acetate?
The IUPAC name of methyl 2-[4-(2-bromobutanoyl)morpholin-2-yl]acetate (CID 115534261) is methyl 2-[4-(2-bromobutanoyl)morpholin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-(2-bromobutanoyl)morpholin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-(2-bromobutanoyl)morpholin-2-yl]acetate is CCC(Br)C(=O)N1CCOC(CC(=O)OC)C1.
What is the InChIKey of methyl 2-[4-(2-bromobutanoyl)morpholin-2-yl]acetate?
The InChIKey is JHACEJVMBAMHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO4/c1-3-9(12)11(15)13-4-5-17-8(7-13)6-10(14)16-2/h8-9H,3-7H2,1-2H3.
What are the key properties of methyl 2-[4-(2-bromobutanoyl)morpholin-2-yl]acetate?
methyl 2-[4-(2-bromobutanoyl)morpholin-2-yl]acetate has a molecular weight of 308.17 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-bromobutanoyl)morpholin-2-yl]acetate is sourced from PubChem (CID 115534261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).