methyl 4-(2-bromo-3-methylbutanoyl)morpholine-2-carboxylate

C11H18BrNO4 — CID 115534240

IUPACmethyl 4-(2-bromo-3-methylbutanoyl)morpholine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)C(Br)C(C)C)CCO1
InChIInChI=1S/C11H18BrNO4/c1-7(2)9(12)10(14)13-4-5-17-8(6-13)11(15)16-3/h7-9H,4-6H2,1-3H3
InChIKeyNUHASNFTAKMAGA-UHFFFAOYSA-N
MW308.17 g/mol
LogP0.81
Rot. Bonds3

About methyl 4-(2-bromo-3-methylbutanoyl)morpholine-2-carboxylate

methyl 4-(2-bromo-3-methylbutanoyl)morpholine-2-carboxylate (PubChem CID 115534240) has the molecular formula C11H18BrNO4 and a molecular weight of 308.17 g/mol. Its IUPAC name is methyl 4-(2-bromo-3-methylbutanoyl)morpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-bromo-3-methylbutanoyl)morpholine-2-carboxylate
PubChem CID115534240
Molecular FormulaC11H18BrNO4
Molecular Weight308.17 g/mol
Exact Mass307.04
IUPAC Namemethyl 4-(2-bromo-3-methylbutanoyl)morpholine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)C(Br)C(C)C)CCO1
InChIInChI=1S/C11H18BrNO4/c1-7(2)9(12)10(14)13-4-5-17-8(6-13)11(15)16-3/h7-9H,4-6H2,1-3H3
InChIKeyNUHASNFTAKMAGA-UHFFFAOYSA-N
XLogP0.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 50.81
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 4-(2-cyclopropylpropanoyl)morpholine-2-carboxylate
CID 79506957
methyl 4-(3-amino-2-methyl-3-sulfanylidenepropanoyl)morpholine-2-carboxylate
CID 113330530
2-O-methyl 4-O-propan-2-yl morpholine-2,4-dicarboxylate
CID 115536113
methyl 4-(dimethylcarbamoyl)morpholine-2-carboxylate
CID 78927141
methyl 1-(2-bromo-3-methylbutanoyl)piperidine-3-carboxylate
CID 115534218
methyl 4-(2-chloropropanoylcarbamoyl)morpholine-2-carboxylate
CID 113330591
methyl 4-(piperidine-1-carbonyl)morpholine-2-carboxylate
CID 78927190
methyl 4-(2-acetamidoacetyl)morpholine-2-carboxylate
CID 78927137
2-bromo-1-(3-methoxypyrrolidin-1-yl)-3-methylbutan-1-one
CID 103531419
2-[(2-methoxycarbonylmorpholine-4-carbonyl)-methylamino]acetic acid
CID 113330572
methyl 4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]morpholine-2-carboxylate
CID 78926794
4-[(2-methoxycarbonylmorpholine-4-carbonyl)amino]pentanoic acid
CID 115535367

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromo-3-methylbutanoyl)morpholine-2-carboxylate?
The IUPAC name of methyl 4-(2-bromo-3-methylbutanoyl)morpholine-2-carboxylate (CID 115534240) is methyl 4-(2-bromo-3-methylbutanoyl)morpholine-2-carboxylate.
What is the SMILES notation for methyl 4-(2-bromo-3-methylbutanoyl)morpholine-2-carboxylate?
The canonical SMILES for methyl 4-(2-bromo-3-methylbutanoyl)morpholine-2-carboxylate is COC(=O)C1CN(C(=O)C(Br)C(C)C)CCO1.
What is the InChIKey of methyl 4-(2-bromo-3-methylbutanoyl)morpholine-2-carboxylate?
The InChIKey is NUHASNFTAKMAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO4/c1-7(2)9(12)10(14)13-4-5-17-8(6-13)11(15)16-3/h7-9H,4-6H2,1-3H3.
What are the key properties of methyl 4-(2-bromo-3-methylbutanoyl)morpholine-2-carboxylate?
methyl 4-(2-bromo-3-methylbutanoyl)morpholine-2-carboxylate has a molecular weight of 308.17 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromo-3-methylbutanoyl)morpholine-2-carboxylate is sourced from PubChem (CID 115534240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).