tert-butyl N-[3-iodo-2-methyl-2-(oxan-4-yloxy)propyl]carbamate

C14H26INO4 — CID 114772321

IUPACtert-butyl N-[3-iodo-2-methyl-2-(oxan-4-yloxy)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(CI)OC1CCOCC1
InChIInChI=1S/C14H26INO4/c1-13(2,3)20-12(17)16-10-14(4,9-15)19-11-5-7-18-8-6-11/h11H,5-10H2,1-4H3,(H,16,17)
InChIKeyRUAXZBBNABUSQT-UHFFFAOYSA-N
MW399.27 g/mol
LogP2.90
Rot. Bonds5

About tert-butyl N-[3-iodo-2-methyl-2-(oxan-4-yloxy)propyl]carbamate

tert-butyl N-[3-iodo-2-methyl-2-(oxan-4-yloxy)propyl]carbamate (PubChem CID 114772321) has the molecular formula C14H26INO4 and a molecular weight of 399.27 g/mol. Its IUPAC name is tert-butyl N-[3-iodo-2-methyl-2-(oxan-4-yloxy)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-iodo-2-methyl-2-(oxan-4-yloxy)propyl]carbamate
PubChem CID114772321
Molecular FormulaC14H26INO4
Molecular Weight399.27 g/mol
Exact Mass399.09
IUPAC Nametert-butyl N-[3-iodo-2-methyl-2-(oxan-4-yloxy)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(CI)OC1CCOCC1
InChIInChI=1S/C14H26INO4/c1-13(2,3)20-12(17)16-10-14(4,9-15)19-11-5-7-18-8-6-11/h11H,5-10H2,1-4H3,(H,16,17)
InChIKeyRUAXZBBNABUSQT-UHFFFAOYSA-N
XLogP2.90
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-iodo-2-methyl-2-(oxan-4-yloxy)propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[3-iodo-2-methyl-2-(3-methylcyclopentyl)oxypropyl]carbamate
CID 165489568
tert-butyl N-[3-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate
CID 114772203
tert-butyl N-[3-bromo-2-(4-methoxycyclohexyl)oxy-2-methylpropyl]carbamate
CID 165493541
tert-butyl N-[2-(2-cyclobutyloxyethoxy)-3-iodo-2-methylpropyl]carbamate
CID 165493519
tert-butyl N-[2-(cyclohexylmethoxy)-3-iodo-2-methylpropyl]carbamate
CID 114774025
tert-butyl N-[2-(oxan-4-yl)-2-oxoethyl]carbamate
CID 75406583
tert-butyl N-[2-(oxan-4-ylamino)ethyl]carbamate
CID 58117128
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(oxan-4-ylmethyl)pentanoic acid
CID 106488403
tert-butyl N-[2-(2-cyclopropyl-2-ethoxyethoxy)-3-iodo-2-methylpropyl]carbamate
CID 165494957
tert-butyl N-[(E)-4-(oxan-4-ylmethylamino)but-2-enyl]carbamate
CID 107253288

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-iodo-2-methyl-2-(oxan-4-yloxy)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-iodo-2-methyl-2-(oxan-4-yloxy)propyl]carbamate (CID 114772321) is tert-butyl N-[3-iodo-2-methyl-2-(oxan-4-yloxy)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-iodo-2-methyl-2-(oxan-4-yloxy)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-iodo-2-methyl-2-(oxan-4-yloxy)propyl]carbamate is CC(C)(C)OC(=O)NCC(C)(CI)OC1CCOCC1.
What is the InChIKey of tert-butyl N-[3-iodo-2-methyl-2-(oxan-4-yloxy)propyl]carbamate?
The InChIKey is RUAXZBBNABUSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26INO4/c1-13(2,3)20-12(17)16-10-14(4,9-15)19-11-5-7-18-8-6-11/h11H,5-10H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-[3-iodo-2-methyl-2-(oxan-4-yloxy)propyl]carbamate?
tert-butyl N-[3-iodo-2-methyl-2-(oxan-4-yloxy)propyl]carbamate has a molecular weight of 399.27 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-iodo-2-methyl-2-(oxan-4-yloxy)propyl]carbamate is sourced from PubChem (CID 114772321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).