[acetyl(propoxymethyl)amino] 2-iodoacetate

C8H14INO4 — CID 88879070

IUPAC[acetyl(propoxymethyl)amino] 2-iodoacetate
SMILESCCCOCN(OC(=O)CI)C(C)=O
InChIInChI=1S/C8H14INO4/c1-3-4-13-6-10(7(2)11)14-8(12)5-9/h3-6H2,1-2H3
InChIKeyIVSHVRFMRDRDEG-UHFFFAOYSA-N
MW315.11 g/mol
LogP1.11
Rot. Bonds5

About [acetyl(propoxymethyl)amino] 2-iodoacetate

[acetyl(propoxymethyl)amino] 2-iodoacetate (PubChem CID 88879070) has the molecular formula C8H14INO4 and a molecular weight of 315.11 g/mol. Its IUPAC name is [acetyl(propoxymethyl)amino] 2-iodoacetate.

Molecular Properties

Compound Name[acetyl(propoxymethyl)amino] 2-iodoacetate
PubChem CID88879070
Molecular FormulaC8H14INO4
Molecular Weight315.11 g/mol
Exact Mass315.00
IUPAC Name[acetyl(propoxymethyl)amino] 2-iodoacetate
SMILESCCCOCN(OC(=O)CI)C(C)=O
InChIInChI=1S/C8H14INO4/c1-3-4-13-6-10(7(2)11)14-8(12)5-9/h3-6H2,1-2H3
InChIKeyIVSHVRFMRDRDEG-UHFFFAOYSA-N
XLogP1.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.11
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [acetyl(propoxymethyl)amino] 2-iodoacetate?
The IUPAC name of [acetyl(propoxymethyl)amino] 2-iodoacetate (CID 88879070) is [acetyl(propoxymethyl)amino] 2-iodoacetate.
What is the SMILES notation for [acetyl(propoxymethyl)amino] 2-iodoacetate?
The canonical SMILES for [acetyl(propoxymethyl)amino] 2-iodoacetate is CCCOCN(OC(=O)CI)C(C)=O.
What is the InChIKey of [acetyl(propoxymethyl)amino] 2-iodoacetate?
The InChIKey is IVSHVRFMRDRDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14INO4/c1-3-4-13-6-10(7(2)11)14-8(12)5-9/h3-6H2,1-2H3.
What are the key properties of [acetyl(propoxymethyl)amino] 2-iodoacetate?
[acetyl(propoxymethyl)amino] 2-iodoacetate has a molecular weight of 315.11 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyl(propoxymethyl)amino] 2-iodoacetate is sourced from PubChem (CID 88879070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).