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

C10H19BrN2O3 — CID 81099763

IUPACmethyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]propanoate
SMILESCCN(CC(=O)N(C)C)CC(Br)C(=O)OC
InChIInChI=1S/C10H19BrN2O3/c1-5-13(7-9(14)12(2)3)6-8(11)10(15)16-4/h8H,5-7H2,1-4H3
InChIKeyXVJIYIXXTCUDRV-UHFFFAOYSA-N
MW295.18 g/mol
LogP0.33
Rot. Bonds6

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

methyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]propanoate (PubChem CID 81099763) has the molecular formula C10H19BrN2O3 and a molecular weight of 295.18 g/mol. Its IUPAC name is methyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]propanoate
PubChem CID81099763
Molecular FormulaC10H19BrN2O3
Molecular Weight295.18 g/mol
Exact Mass294.06
IUPAC Namemethyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]propanoate
SMILESCCN(CC(=O)N(C)C)CC(Br)C(=O)OC
InChIInChI=1S/C10H19BrN2O3/c1-5-13(7-9(14)12(2)3)6-8(11)10(15)16-4/h8H,5-7H2,1-4H3
InChIKeyXVJIYIXXTCUDRV-UHFFFAOYSA-N
XLogP0.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 50.33
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]-ethylamino]propanoate?
The IUPAC name of methyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]propanoate (CID 81099763) is methyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]propanoate is CCN(CC(=O)N(C)C)CC(Br)C(=O)OC.
What is the InChIKey of methyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]propanoate?
The InChIKey is XVJIYIXXTCUDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrN2O3/c1-5-13(7-9(14)12(2)3)6-8(11)10(15)16-4/h8H,5-7H2,1-4H3.
What are the key properties of methyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]propanoate?
methyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]propanoate has a molecular weight of 295.18 g/mol, XLogP of 0.33, 6 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]-ethylamino]propanoate is sourced from PubChem (CID 81099763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).