tert-butyl N-[3-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate

C13H26INO3 — CID 114772203

IUPACtert-butyl N-[3-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(CI)OC(C)(C)C
InChIInChI=1S/C13H26INO3/c1-11(2,3)17-10(16)15-9-13(7,8-14)18-12(4,5)6/h8-9H2,1-7H3,(H,15,16)
InChIKeyAAZFSBJFVVBBHC-UHFFFAOYSA-N
MW371.26 g/mol
LogP3.52
Rot. Bonds4

About tert-butyl N-[3-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate

tert-butyl N-[3-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate (PubChem CID 114772203) has the molecular formula C13H26INO3 and a molecular weight of 371.26 g/mol. Its IUPAC name is tert-butyl N-[3-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate
PubChem CID114772203
Molecular FormulaC13H26INO3
Molecular Weight371.26 g/mol
Exact Mass371.10
IUPAC Nametert-butyl N-[3-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(CI)OC(C)(C)C
InChIInChI=1S/C13H26INO3/c1-11(2,3)17-10(16)15-9-13(7,8-14)18-12(4,5)6/h8-9H2,1-7H3,(H,15,16)
InChIKeyAAZFSBJFVVBBHC-UHFFFAOYSA-N
XLogP3.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-iodo-2-methyl-2-(oxan-4-yloxy)propyl]carbamate
CID 114772321
tert-butyl N-(2-cyclopentyloxy-3-iodo-2-methylpropyl)carbamate
CID 114772491
tert-butyl N-[3-iodo-2-methyl-2-(4-methylcyclohexyl)oxypropyl]carbamate
CID 114772711
tert-butyl N-[2-(cyclohexylmethoxy)-3-iodo-2-methylpropyl]carbamate
CID 114774025
tert-butyl N-[2-(2,3-dimethoxypropoxy)-3-iodo-2-methylpropyl]carbamate
CID 165489670
tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate
CID 45092056
tert-butyl N-(3-iodo-2-methyl-2-octan-2-yloxypropyl)carbamate
CID 104969647
tert-butyl N-[3-iodo-2-methyl-2-(3-methylcyclopentyl)oxypropyl]carbamate
CID 165489568
tert-butyl N-[3-iodo-2-methyl-2-(2-phenylethoxy)propyl]carbamate
CID 165493506
tert-butyl N-[2-(2-cyclobutyloxyethoxy)-3-iodo-2-methylpropyl]carbamate
CID 165493519
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
tert-butyl N-(2-ethyl-2-methylbutyl)carbamate
CID 90843997

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate (CID 114772203) is tert-butyl N-[3-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate is CC(C)(C)OC(=O)NCC(C)(CI)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate?
The InChIKey is AAZFSBJFVVBBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26INO3/c1-11(2,3)17-10(16)15-9-13(7,8-14)18-12(4,5)6/h8-9H2,1-7H3,(H,15,16).
What are the key properties of tert-butyl N-[3-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate?
tert-butyl N-[3-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate has a molecular weight of 371.26 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate is sourced from PubChem (CID 114772203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).