(4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate

C12H15I2NO3 — CID 163577705

IUPAC(4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate
SMILESNC(I)(I)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C12H15I2NO3/c13-12(14,15)10(17)18-11-3-6-1-7(4-11)9(16)8(2-6)5-11/h6-8H,1-5,15H2
InChIKeyGEXROYJGLGFNPQ-UHFFFAOYSA-N
MW475.06 g/mol
LogP2.16
Rot. Bonds2

About (4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate

(4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate (PubChem CID 163577705) has the molecular formula C12H15I2NO3 and a molecular weight of 475.06 g/mol. Its IUPAC name is (4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate.

Molecular Properties

Compound Name(4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate
PubChem CID163577705
Molecular FormulaC12H15I2NO3
Molecular Weight475.06 g/mol
Exact Mass474.91
IUPAC Name(4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate
SMILESNC(I)(I)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C12H15I2NO3/c13-12(14,15)10(17)18-11-3-6-1-7(4-11)9(16)8(2-6)5-11/h6-8H,1-5,15H2
InChIKeyGEXROYJGLGFNPQ-UHFFFAOYSA-N
XLogP2.16
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.06
LogP ≤ 52.16
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate
CID 158030703
(4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate
CID 58122767
(4-oxo-1-adamantyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate
CID 59344314
1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid
CID 155235987
2,4-dioxo-4-[(4-oxo-1-adamantyl)oxy]butanoic acid
CID 164747378
(4-oxo-1-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate
CID 58226342
[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate
CID 58225789
1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid
CID 89409803
(4-oxo-1-adamantyl) 2,2-difluoro-2-phenylmethoxycarbonyloxysulfonylacetate
CID 170191340
(4-oxo-1-adamantyl) formate
CID 91330974
(4-oxo-1-adamantyl) pyridine-3-carboxylate
CID 14494833
[4-[(4-oxo-1-adamantyl)oxycarbonyl]phenyl]-diphenylsulfanium
CID 171721614

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate?
The IUPAC name of (4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate (CID 163577705) is (4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate.
What is the SMILES notation for (4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate?
The canonical SMILES for (4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate is NC(I)(I)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of (4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate?
The InChIKey is GEXROYJGLGFNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15I2NO3/c13-12(14,15)10(17)18-11-3-6-1-7(4-11)9(16)8(2-6)5-11/h6-8H,1-5,15H2.
What are the key properties of (4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate?
(4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate has a molecular weight of 475.06 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate is sourced from PubChem (CID 163577705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).