1-O-methyl 3-O-(2,2,2-trichloroethyl) 2-[amino(iodo)methyl]propanedioate

C7H9Cl3INO4 — CID 174897548

IUPAC1-O-methyl 3-O-(2,2,2-trichloroethyl) 2-[amino(iodo)methyl]propanedioate
SMILESCOC(=O)C(C(=O)OCC(Cl)(Cl)Cl)C(N)I
InChIInChI=1S/C7H9Cl3INO4/c1-15-5(13)3(4(11)12)6(14)16-2-7(8,9)10/h3-4H,2,12H2,1H3
InChIKeyNCTIWCXHJKWSDD-UHFFFAOYSA-N
MW404.42 g/mol
LogP1.41
Rot. Bonds4

About 1-O-methyl 3-O-(2,2,2-trichloroethyl) 2-[amino(iodo)methyl]propanedioate

1-O-methyl 3-O-(2,2,2-trichloroethyl) 2-[amino(iodo)methyl]propanedioate (PubChem CID 174897548) has the molecular formula C7H9Cl3INO4 and a molecular weight of 404.42 g/mol. Its IUPAC name is 1-O-methyl 3-O-(2,2,2-trichloroethyl) 2-[amino(iodo)methyl]propanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-(2,2,2-trichloroethyl) 2-[amino(iodo)methyl]propanedioate
PubChem CID174897548
Molecular FormulaC7H9Cl3INO4
Molecular Weight404.42 g/mol
Exact Mass402.86
IUPAC Name1-O-methyl 3-O-(2,2,2-trichloroethyl) 2-[amino(iodo)methyl]propanedioate
SMILESCOC(=O)C(C(=O)OCC(Cl)(Cl)Cl)C(N)I
InChIInChI=1S/C7H9Cl3INO4/c1-15-5(13)3(4(11)12)6(14)16-2-7(8,9)10/h3-4H,2,12H2,1H3
InChIKeyNCTIWCXHJKWSDD-UHFFFAOYSA-N
XLogP1.41
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-(2,2,2-trichloroethyl) 2-[amino(iodo)methyl]propanedioate?
The IUPAC name of 1-O-methyl 3-O-(2,2,2-trichloroethyl) 2-[amino(iodo)methyl]propanedioate (CID 174897548) is 1-O-methyl 3-O-(2,2,2-trichloroethyl) 2-[amino(iodo)methyl]propanedioate.
What is the SMILES notation for 1-O-methyl 3-O-(2,2,2-trichloroethyl) 2-[amino(iodo)methyl]propanedioate?
The canonical SMILES for 1-O-methyl 3-O-(2,2,2-trichloroethyl) 2-[amino(iodo)methyl]propanedioate is COC(=O)C(C(=O)OCC(Cl)(Cl)Cl)C(N)I.
What is the InChIKey of 1-O-methyl 3-O-(2,2,2-trichloroethyl) 2-[amino(iodo)methyl]propanedioate?
The InChIKey is NCTIWCXHJKWSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl3INO4/c1-15-5(13)3(4(11)12)6(14)16-2-7(8,9)10/h3-4H,2,12H2,1H3.
What are the key properties of 1-O-methyl 3-O-(2,2,2-trichloroethyl) 2-[amino(iodo)methyl]propanedioate?
1-O-methyl 3-O-(2,2,2-trichloroethyl) 2-[amino(iodo)methyl]propanedioate has a molecular weight of 404.42 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-(2,2,2-trichloroethyl) 2-[amino(iodo)methyl]propanedioate is sourced from PubChem (CID 174897548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).