4-tert-butyl-3-(2-iodopropan-2-yl)-1,3-oxazinan-2-one

C11H20INO2 — CID 135212306

IUPAC4-tert-butyl-3-(2-iodopropan-2-yl)-1,3-oxazinan-2-one
SMILESCC(C)(C)C1CCOC(=O)N1C(C)(C)I
InChIInChI=1S/C11H20INO2/c1-10(2,3)8-6-7-15-9(14)13(8)11(4,5)12/h8H,6-7H2,1-5H3
InChIKeyUDTBMSYSWZHBPG-UHFFFAOYSA-N
MW325.19 g/mol
LogP3.41
Rot. Bonds1

About 4-tert-butyl-3-(2-iodopropan-2-yl)-1,3-oxazinan-2-one

4-tert-butyl-3-(2-iodopropan-2-yl)-1,3-oxazinan-2-one (PubChem CID 135212306) has the molecular formula C11H20INO2 and a molecular weight of 325.19 g/mol. Its IUPAC name is 4-tert-butyl-3-(2-iodopropan-2-yl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name4-tert-butyl-3-(2-iodopropan-2-yl)-1,3-oxazinan-2-one
PubChem CID135212306
Molecular FormulaC11H20INO2
Molecular Weight325.19 g/mol
Exact Mass325.05
IUPAC Name4-tert-butyl-3-(2-iodopropan-2-yl)-1,3-oxazinan-2-one
SMILESCC(C)(C)C1CCOC(=O)N1C(C)(C)I
InChIInChI=1S/C11H20INO2/c1-10(2,3)8-6-7-15-9(14)13(8)11(4,5)12/h8H,6-7H2,1-5H3
InChIKeyUDTBMSYSWZHBPG-UHFFFAOYSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(2-iodopropan-2-yl)-1,3-oxazinan-2-one?
The IUPAC name of 4-tert-butyl-3-(2-iodopropan-2-yl)-1,3-oxazinan-2-one (CID 135212306) is 4-tert-butyl-3-(2-iodopropan-2-yl)-1,3-oxazinan-2-one.
What is the SMILES notation for 4-tert-butyl-3-(2-iodopropan-2-yl)-1,3-oxazinan-2-one?
The canonical SMILES for 4-tert-butyl-3-(2-iodopropan-2-yl)-1,3-oxazinan-2-one is CC(C)(C)C1CCOC(=O)N1C(C)(C)I.
What is the InChIKey of 4-tert-butyl-3-(2-iodopropan-2-yl)-1,3-oxazinan-2-one?
The InChIKey is UDTBMSYSWZHBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20INO2/c1-10(2,3)8-6-7-15-9(14)13(8)11(4,5)12/h8H,6-7H2,1-5H3.
What are the key properties of 4-tert-butyl-3-(2-iodopropan-2-yl)-1,3-oxazinan-2-one?
4-tert-butyl-3-(2-iodopropan-2-yl)-1,3-oxazinan-2-one has a molecular weight of 325.19 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(2-iodopropan-2-yl)-1,3-oxazinan-2-one is sourced from PubChem (CID 135212306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).