tert-butyl 4-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate

C19H24IN3O4 — CID 122480763

IUPACtert-butyl 4-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1nc(-c2ccccc2I)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24IN3O4/c1-18(2,3)26-16(24)22-15-21-14(12-9-7-8-10-13(12)20)11-23(15)17(25)27-19(4,5)6/h7-11H,1-6H3,(H,21,22,24)
InChIKeyLYFYSLNLXBDUFR-UHFFFAOYSA-N
MW485.32 g/mol
LogP5.28
Rot. Bonds2

About tert-butyl 4-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate

tert-butyl 4-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate (PubChem CID 122480763) has the molecular formula C19H24IN3O4 and a molecular weight of 485.32 g/mol. Its IUPAC name is tert-butyl 4-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate
PubChem CID122480763
Molecular FormulaC19H24IN3O4
Molecular Weight485.32 g/mol
Exact Mass485.08
IUPAC Nametert-butyl 4-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1nc(-c2ccccc2I)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24IN3O4/c1-18(2,3)26-16(24)22-15-21-14(12-9-7-8-10-13(12)20)11-23(15)17(25)27-19(4,5)6/h7-11H,1-6H3,(H,21,22,24)
InChIKeyLYFYSLNLXBDUFR-UHFFFAOYSA-N
XLogP5.28
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.32
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-iodo-2-methylimidazole-1-carboxylate
CID 178024038
tert-butyl 3-iodo-7-pyrimidin-2-ylindole-1-carboxylate
CID 177277647
tert-butyl 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate
CID 101043352
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
tert-butyl 4-formyl-2-(tritylamino)imidazole-1-carboxylate
CID 154232206
1-O-tert-butyl 3-O-methyl 4-iodoindole-1,3-dicarboxylate
CID 23651218
tert-butyl N-(6-fluoro-5-iodo-2-pyridinyl)carbamate
CID 140956975
tert-butyl N-[2-(2-methylphenyl)phenyl]carbamate
CID 22288328
tert-butyl 2-amino-4-(4-amino-2-fluorophenyl)imidazole-1-carboxylate
CID 166904682
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate
CID 23651361
tert-butyl pyrido[3,4-b]indole-2-carboxylate
CID 143173317

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate (CID 122480763) is tert-butyl 4-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate is CC(C)(C)OC(=O)Nc1nc(-c2ccccc2I)cn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate?
The InChIKey is LYFYSLNLXBDUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24IN3O4/c1-18(2,3)26-16(24)22-15-21-14(12-9-7-8-10-13(12)20)11-23(15)17(25)27-19(4,5)6/h7-11H,1-6H3,(H,21,22,24).
What are the key properties of tert-butyl 4-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate?
tert-butyl 4-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate has a molecular weight of 485.32 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate is sourced from PubChem (CID 122480763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).