methyl 2-[2-bromobutanoyl(methyl)amino]acetate

C8H14BrNO3 — CID 62856810

IUPACmethyl 2-[2-bromobutanoyl(methyl)amino]acetate
SMILESCCC(Br)C(=O)N(C)CC(=O)OC
InChIInChI=1S/C8H14BrNO3/c1-4-6(9)8(12)10(2)5-7(11)13-3/h6H,4-5H2,1-3H3
InChIKeyRSDYQBBJBFWXJC-UHFFFAOYSA-N
MW252.11 g/mol
LogP0.79
Rot. Bonds4

About methyl 2-[2-bromobutanoyl(methyl)amino]acetate

methyl 2-[2-bromobutanoyl(methyl)amino]acetate (PubChem CID 62856810) has the molecular formula C8H14BrNO3 and a molecular weight of 252.11 g/mol. Its IUPAC name is methyl 2-[2-bromobutanoyl(methyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromobutanoyl(methyl)amino]acetate
PubChem CID62856810
Molecular FormulaC8H14BrNO3
Molecular Weight252.11 g/mol
Exact Mass251.02
IUPAC Namemethyl 2-[2-bromobutanoyl(methyl)amino]acetate
SMILESCCC(Br)C(=O)N(C)CC(=O)OC
InChIInChI=1S/C8H14BrNO3/c1-4-6(9)8(12)10(2)5-7(11)13-3/h6H,4-5H2,1-3H3
InChIKeyRSDYQBBJBFWXJC-UHFFFAOYSA-N
XLogP0.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(2-methoxyethyl)-N-methylbutanamide
CID 62854357
(2S)-2-bromo-N,N-dimethylbutanamide
CID 92939009
methyl 2-[[3-(ethylamino)-2-methylpropanoyl]-methylamino]acetate
CID 62853991
methyl 2-[methyl(propanoyl)amino]acetate
CID 43407357
methyl 2-[methyl(2-phenylbutanoyl)amino]acetate
CID 43422766
ethane;methyl 2-[(2-amino-3,3-dimethylbutanoyl)-methylamino]acetate;propane
CID 143023750
methyl 2-[methyl(2-phenylpropanoyl)amino]acetate
CID 104916610
methyl 2-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]acetate
CID 104903114
3-amino-4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoic acid
CID 64895138
methyl 2-[methoxycarbonyl(methyl)amino]acetate;hydrochloride
CID 174628229
methyl 2-[(2-methoxy-2-phenylacetyl)-methylamino]acetate
CID 60777893
methyl 2-[diethylcarbamoyl(methyl)amino]acetate
CID 79161782

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromobutanoyl(methyl)amino]acetate?
The IUPAC name of methyl 2-[2-bromobutanoyl(methyl)amino]acetate (CID 62856810) is methyl 2-[2-bromobutanoyl(methyl)amino]acetate.
What is the SMILES notation for methyl 2-[2-bromobutanoyl(methyl)amino]acetate?
The canonical SMILES for methyl 2-[2-bromobutanoyl(methyl)amino]acetate is CCC(Br)C(=O)N(C)CC(=O)OC.
What is the InChIKey of methyl 2-[2-bromobutanoyl(methyl)amino]acetate?
The InChIKey is RSDYQBBJBFWXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO3/c1-4-6(9)8(12)10(2)5-7(11)13-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 2-[2-bromobutanoyl(methyl)amino]acetate?
methyl 2-[2-bromobutanoyl(methyl)amino]acetate has a molecular weight of 252.11 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromobutanoyl(methyl)amino]acetate is sourced from PubChem (CID 62856810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).