2-iodoethyl 3-[2-hydroxyethyl(methyl)amino]propanoate

C8H16INO3 — CID 171562584

IUPAC2-iodoethyl 3-[2-hydroxyethyl(methyl)amino]propanoate
SMILESCN(CCO)CCC(=O)OCCI
InChIInChI=1S/C8H16INO3/c1-10(5-6-11)4-2-8(12)13-7-3-9/h11H,2-7H2,1H3
InChIKeyZOMMVGAIYASLRA-UHFFFAOYSA-N
MW301.12 g/mol
LogP0.28
Rot. Bonds7

About 2-iodoethyl 3-[2-hydroxyethyl(methyl)amino]propanoate

2-iodoethyl 3-[2-hydroxyethyl(methyl)amino]propanoate (PubChem CID 171562584) has the molecular formula C8H16INO3 and a molecular weight of 301.12 g/mol. Its IUPAC name is 2-iodoethyl 3-[2-hydroxyethyl(methyl)amino]propanoate.

Molecular Properties

Compound Name2-iodoethyl 3-[2-hydroxyethyl(methyl)amino]propanoate
PubChem CID171562584
Molecular FormulaC8H16INO3
Molecular Weight301.12 g/mol
Exact Mass301.02
IUPAC Name2-iodoethyl 3-[2-hydroxyethyl(methyl)amino]propanoate
SMILESCN(CCO)CCC(=O)OCCI
InChIInChI=1S/C8H16INO3/c1-10(5-6-11)4-2-8(12)13-7-3-9/h11H,2-7H2,1H3
InChIKeyZOMMVGAIYASLRA-UHFFFAOYSA-N
XLogP0.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.12
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodoethyl 3-[2-hydroxyethyl(methyl)amino]propanoate?
The IUPAC name of 2-iodoethyl 3-[2-hydroxyethyl(methyl)amino]propanoate (CID 171562584) is 2-iodoethyl 3-[2-hydroxyethyl(methyl)amino]propanoate.
What is the SMILES notation for 2-iodoethyl 3-[2-hydroxyethyl(methyl)amino]propanoate?
The canonical SMILES for 2-iodoethyl 3-[2-hydroxyethyl(methyl)amino]propanoate is CN(CCO)CCC(=O)OCCI.
What is the InChIKey of 2-iodoethyl 3-[2-hydroxyethyl(methyl)amino]propanoate?
The InChIKey is ZOMMVGAIYASLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16INO3/c1-10(5-6-11)4-2-8(12)13-7-3-9/h11H,2-7H2,1H3.
What are the key properties of 2-iodoethyl 3-[2-hydroxyethyl(methyl)amino]propanoate?
2-iodoethyl 3-[2-hydroxyethyl(methyl)amino]propanoate has a molecular weight of 301.12 g/mol, XLogP of 0.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodoethyl 3-[2-hydroxyethyl(methyl)amino]propanoate is sourced from PubChem (CID 171562584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).