2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate

C14H16I3NO4 — CID 146366055

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate
SMILESCC(C)(C)OC(=O)NCCOC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C14H16I3NO4/c1-14(2,3)22-13(20)18-4-5-21-12(19)9-6-8(15)7-10(16)11(9)17/h6-7H,4-5H2,1-3H3,(H,18,20)
InChIKeyXRLOINYVTDSAAX-UHFFFAOYSA-N
MW643.00 g/mol
LogP4.18
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate (PubChem CID 146366055) has the molecular formula C14H16I3NO4 and a molecular weight of 643.00 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate
PubChem CID146366055
Molecular FormulaC14H16I3NO4
Molecular Weight643.00 g/mol
Exact Mass642.82
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate
SMILESCC(C)(C)OC(=O)NCCOC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C14H16I3NO4/c1-14(2,3)22-13(20)18-4-5-21-12(19)9-6-8(15)7-10(16)11(9)17/h6-7H,4-5H2,1-3H3,(H,18,20)
InChIKeyXRLOINYVTDSAAX-UHFFFAOYSA-N
XLogP4.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.00
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate
CID 146430799
tert-butyl N-[2-(3-bromo-5-iodophenoxy)ethyl]carbamate
CID 175686769
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
tert-butyl N-(2-carbamoyloxyethyl)carbamate
CID 83215599
2,2-difluoro-3-hydroxy-3-methyl-4-(2,3,5-triiodobenzoyl)oxybutanoate
CID 164747107
2-[[(E)-but-2-enyl]amino]ethyl 2,3,5-triiodobenzoate;2-(but-3-enylamino)ethyl 2,3,5-triiodobenzoate;2-(ethylamino)ethyl 2,3,5-triiodobenzoate;2-(ethynylamino)ethyl 2,3,5-triiodobenzoate;2-(methylamino)ethyl 2,3,5-triiodobenzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate;2-(propylamino)ethyl 2,3,5-triiodobenzoate
CID 161171957
dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate
CID 58604122
3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 140821715
tert-butyl N-[2-[(5-iodo-3-pyridinyl)oxy]ethyl]carbamate
CID 145472703
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 159460097
tert-butyl N-[2-(5-chloro-2-iodophenoxy)ethyl]carbamate
CID 175686847
(Z)-(2-iodocyclopenta-2,4-dien-1-ylidene)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]methanolate
CID 138977057

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate (CID 146366055) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate is CC(C)(C)OC(=O)NCCOC(=O)c1cc(I)cc(I)c1I.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate?
The InChIKey is XRLOINYVTDSAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16I3NO4/c1-14(2,3)22-13(20)18-4-5-21-12(19)9-6-8(15)7-10(16)11(9)17/h6-7H,4-5H2,1-3H3,(H,18,20).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate?
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate has a molecular weight of 643.00 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate is sourced from PubChem (CID 146366055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).