(1-amino-1-iodoethyl) 2,2-dimethylpropanoate

C7H14INO2 — CID 163845508

IUPAC(1-amino-1-iodoethyl) 2,2-dimethylpropanoate
SMILESCC(N)(I)OC(=O)C(C)(C)C
InChIInChI=1S/C7H14INO2/c1-6(2,3)5(10)11-7(4,8)9/h9H2,1-4H3
InChIKeyOPUABZKGTOXUEG-UHFFFAOYSA-N
MW271.10 g/mol
LogP1.64
Rot. Bonds1

About (1-amino-1-iodoethyl) 2,2-dimethylpropanoate

(1-amino-1-iodoethyl) 2,2-dimethylpropanoate (PubChem CID 163845508) has the molecular formula C7H14INO2 and a molecular weight of 271.10 g/mol. Its IUPAC name is (1-amino-1-iodoethyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(1-amino-1-iodoethyl) 2,2-dimethylpropanoate
PubChem CID163845508
Molecular FormulaC7H14INO2
Molecular Weight271.10 g/mol
Exact Mass271.01
IUPAC Name(1-amino-1-iodoethyl) 2,2-dimethylpropanoate
SMILESCC(N)(I)OC(=O)C(C)(C)C
InChIInChI=1S/C7H14INO2/c1-6(2,3)5(10)11-7(4,8)9/h9H2,1-4H3
InChIKeyOPUABZKGTOXUEG-UHFFFAOYSA-N
XLogP1.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.10
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2-amino-2-methylpropanoyl) 2,2-dimethylpropanoate
CID 163587095
(1,1,1-trifluoro-2-methylpropan-2-yl) 2,2-dimethylpropanoate
CID 130411404
2-aminopropan-2-yl 2-amino-2-methylpropanoate
CID 163435102
2-methylbut-3-yn-2-yl 2,2-dimethylpropanoate
CID 11557353
[2-methyl-1-(2-methylpropoxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 153381894
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
diaminomethyl 2,2-dimethylpropanoate
CID 163435332
tert-butyl (2R)-2-amino-2-hydroxypropanoate
CID 88686968
(2-hydroxy-2-methylpropyl) 2,2-dimethylpropanoate
CID 10583373
(3,3-dimethyl-2-oxobutyl) 2,2-dimethylpropanoate
CID 10035882
bis(2,2-dimethylpropanoyloxymethyl) undecanedioate
CID 91593861
3-(2,2-dimethylpropanoyloxy)-2,2-difluoro-3-methylbutanoate
CID 164747515

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-iodoethyl) 2,2-dimethylpropanoate?
The IUPAC name of (1-amino-1-iodoethyl) 2,2-dimethylpropanoate (CID 163845508) is (1-amino-1-iodoethyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (1-amino-1-iodoethyl) 2,2-dimethylpropanoate?
The canonical SMILES for (1-amino-1-iodoethyl) 2,2-dimethylpropanoate is CC(N)(I)OC(=O)C(C)(C)C.
What is the InChIKey of (1-amino-1-iodoethyl) 2,2-dimethylpropanoate?
The InChIKey is OPUABZKGTOXUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14INO2/c1-6(2,3)5(10)11-7(4,8)9/h9H2,1-4H3.
What are the key properties of (1-amino-1-iodoethyl) 2,2-dimethylpropanoate?
(1-amino-1-iodoethyl) 2,2-dimethylpropanoate has a molecular weight of 271.10 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-iodoethyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 163845508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).