tert-butyl N-(4-iodophenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C16H23IN2O4 — CID 134936055

IUPACtert-butyl N-(4-iodophenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)c1ccc(I)cc1
InChIInChI=1S/C16H23IN2O4/c1-15(2,3)22-13(20)18-19(14(21)23-16(4,5)6)12-9-7-11(17)8-10-12/h7-10H,1-6H3,(H,18,20)
InChIKeyIYRZVTHDXVVFQB-UHFFFAOYSA-N
MW434.27 g/mol
LogP4.47
Rot. Bonds1

About tert-butyl N-(4-iodophenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-(4-iodophenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 134936055) has the molecular formula C16H23IN2O4 and a molecular weight of 434.27 g/mol. Its IUPAC name is tert-butyl N-(4-iodophenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-iodophenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID134936055
Molecular FormulaC16H23IN2O4
Molecular Weight434.27 g/mol
Exact Mass434.07
IUPAC Nametert-butyl N-(4-iodophenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)c1ccc(I)cc1
InChIInChI=1S/C16H23IN2O4/c1-15(2,3)22-13(20)18-19(14(21)23-16(4,5)6)12-9-7-11(17)8-10-12/h7-10H,1-6H3,(H,18,20)
InChIKeyIYRZVTHDXVVFQB-UHFFFAOYSA-N
XLogP4.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.27
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-iodophenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-(4-iodophenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 134936055) is tert-butyl N-(4-iodophenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-(4-iodophenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-(4-iodophenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)c1ccc(I)cc1.
What is the InChIKey of tert-butyl N-(4-iodophenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is IYRZVTHDXVVFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23IN2O4/c1-15(2,3)22-13(20)18-19(14(21)23-16(4,5)6)12-9-7-11(17)8-10-12/h7-10H,1-6H3,(H,18,20).
What are the key properties of tert-butyl N-(4-iodophenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-(4-iodophenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 434.27 g/mol, XLogP of 4.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-iodophenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 134936055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).