2-[2-(2-bromo-4-carboxy-2,4-dimethylpentanoyl)oxyethyl-methylamino]acetate

C13H21BrNO6- — CID 163571245

IUPAC2-[2-(2-bromo-4-carboxy-2,4-dimethylpentanoyl)oxyethyl-methylamino]acetate
SMILESCN(CCOC(=O)C(C)(Br)CC(C)(C)C(=O)O)CC(=O)[O-]
InChIInChI=1S/C13H22BrNO6/c1-12(2,10(18)19)8-13(3,14)11(20)21-6-5-15(4)7-9(16)17/h5-8H2,1-4H3,(H,16,17)(H,18,19)/p-1
InChIKeyFZNKSSNDLQLUIU-UHFFFAOYSA-M
MW367.22 g/mol
LogP-0.13
Rot. Bonds9

About 2-[2-(2-bromo-4-carboxy-2,4-dimethylpentanoyl)oxyethyl-methylamino]acetate

2-[2-(2-bromo-4-carboxy-2,4-dimethylpentanoyl)oxyethyl-methylamino]acetate (PubChem CID 163571245) has the molecular formula C13H21BrNO6- and a molecular weight of 367.22 g/mol. Its IUPAC name is 2-[2-(2-bromo-4-carboxy-2,4-dimethylpentanoyl)oxyethyl-methylamino]acetate.

Molecular Properties

Compound Name2-[2-(2-bromo-4-carboxy-2,4-dimethylpentanoyl)oxyethyl-methylamino]acetate
PubChem CID163571245
Molecular FormulaC13H21BrNO6-
Molecular Weight367.22 g/mol
Exact Mass366.06
IUPAC Name2-[2-(2-bromo-4-carboxy-2,4-dimethylpentanoyl)oxyethyl-methylamino]acetate
SMILESCN(CCOC(=O)C(C)(Br)CC(C)(C)C(=O)O)CC(=O)[O-]
InChIInChI=1S/C13H22BrNO6/c1-12(2,10(18)19)8-13(3,14)11(20)21-6-5-15(4)7-9(16)17/h5-8H2,1-4H3,(H,16,17)(H,18,19)/p-1
InChIKeyFZNKSSNDLQLUIU-UHFFFAOYSA-M
XLogP-0.13
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[2-(2-bromo-4-carboxy-2,4-dimethylpentanoyl)oxyethyl-methylamino]acetate?
The IUPAC name of 2-[2-(2-bromo-4-carboxy-2,4-dimethylpentanoyl)oxyethyl-methylamino]acetate (CID 163571245) is 2-[2-(2-bromo-4-carboxy-2,4-dimethylpentanoyl)oxyethyl-methylamino]acetate.
What is the SMILES notation for 2-[2-(2-bromo-4-carboxy-2,4-dimethylpentanoyl)oxyethyl-methylamino]acetate?
The canonical SMILES for 2-[2-(2-bromo-4-carboxy-2,4-dimethylpentanoyl)oxyethyl-methylamino]acetate is CN(CCOC(=O)C(C)(Br)CC(C)(C)C(=O)O)CC(=O)[O-].
What is the InChIKey of 2-[2-(2-bromo-4-carboxy-2,4-dimethylpentanoyl)oxyethyl-methylamino]acetate?
The InChIKey is FZNKSSNDLQLUIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22BrNO6/c1-12(2,10(18)19)8-13(3,14)11(20)21-6-5-15(4)7-9(16)17/h5-8H2,1-4H3,(H,16,17)(H,18,19)/p-1.
What are the key properties of 2-[2-(2-bromo-4-carboxy-2,4-dimethylpentanoyl)oxyethyl-methylamino]acetate?
2-[2-(2-bromo-4-carboxy-2,4-dimethylpentanoyl)oxyethyl-methylamino]acetate has a molecular weight of 367.22 g/mol, XLogP of -0.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-4-carboxy-2,4-dimethylpentanoyl)oxyethyl-methylamino]acetate is sourced from PubChem (CID 163571245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).