methyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-propylamino]propanoate

C11H21BrN2O3 — CID 81098861

IUPACmethyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-propylamino]propanoate
SMILESCCCN(CC(=O)N(C)C)CC(Br)C(=O)OC
InChIInChI=1S/C11H21BrN2O3/c1-5-6-14(8-10(15)13(2)3)7-9(12)11(16)17-4/h9H,5-8H2,1-4H3
InChIKeyMIDDPLYTWHIFIR-UHFFFAOYSA-N
MW309.20 g/mol
LogP0.72
Rot. Bonds7

About methyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-propylamino]propanoate

methyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-propylamino]propanoate (PubChem CID 81098861) has the molecular formula C11H21BrN2O3 and a molecular weight of 309.20 g/mol. Its IUPAC name is methyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-propylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-propylamino]propanoate
PubChem CID81098861
Molecular FormulaC11H21BrN2O3
Molecular Weight309.20 g/mol
Exact Mass308.07
IUPAC Namemethyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-propylamino]propanoate
SMILESCCCN(CC(=O)N(C)C)CC(Br)C(=O)OC
InChIInChI=1S/C11H21BrN2O3/c1-5-6-14(8-10(15)13(2)3)7-9(12)11(16)17-4/h9H,5-8H2,1-4H3
InChIKeyMIDDPLYTWHIFIR-UHFFFAOYSA-N
XLogP0.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-propylamino]propanoate?
The IUPAC name of methyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-propylamino]propanoate (CID 81098861) is methyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-propylamino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-propylamino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-propylamino]propanoate is CCCN(CC(=O)N(C)C)CC(Br)C(=O)OC.
What is the InChIKey of methyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-propylamino]propanoate?
The InChIKey is MIDDPLYTWHIFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrN2O3/c1-5-6-14(8-10(15)13(2)3)7-9(12)11(16)17-4/h9H,5-8H2,1-4H3.
What are the key properties of methyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-propylamino]propanoate?
methyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-propylamino]propanoate has a molecular weight of 309.20 g/mol, XLogP of 0.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-propylamino]propanoate is sourced from PubChem (CID 81098861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).