tert-butyl N-[2-(2,3-dimethoxypropoxy)-3-iodo-2-methylpropyl]carbamate

C14H28INO5 — CID 165489670

IUPACtert-butyl N-[2-(2,3-dimethoxypropoxy)-3-iodo-2-methylpropyl]carbamate
SMILESCOCC(COC(C)(CI)CNC(=O)OC(C)(C)C)OC
InChIInChI=1S/C14H28INO5/c1-13(2,3)21-12(17)16-10-14(4,9-15)20-8-11(19-6)7-18-5/h11H,7-10H2,1-6H3,(H,16,17)
InChIKeyWPDTWMLNBPMDNW-UHFFFAOYSA-N
MW417.28 g/mol
LogP2.38
Rot. Bonds9

About tert-butyl N-[2-(2,3-dimethoxypropoxy)-3-iodo-2-methylpropyl]carbamate

tert-butyl N-[2-(2,3-dimethoxypropoxy)-3-iodo-2-methylpropyl]carbamate (PubChem CID 165489670) has the molecular formula C14H28INO5 and a molecular weight of 417.28 g/mol. Its IUPAC name is tert-butyl N-[2-(2,3-dimethoxypropoxy)-3-iodo-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,3-dimethoxypropoxy)-3-iodo-2-methylpropyl]carbamate
PubChem CID165489670
Molecular FormulaC14H28INO5
Molecular Weight417.28 g/mol
Exact Mass417.10
IUPAC Nametert-butyl N-[2-(2,3-dimethoxypropoxy)-3-iodo-2-methylpropyl]carbamate
SMILESCOCC(COC(C)(CI)CNC(=O)OC(C)(C)C)OC
InChIInChI=1S/C14H28INO5/c1-13(2,3)21-12(17)16-10-14(4,9-15)20-8-11(19-6)7-18-5/h11H,7-10H2,1-6H3,(H,16,17)
InChIKeyWPDTWMLNBPMDNW-UHFFFAOYSA-N
XLogP2.38
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2R)-2,3-dimethoxypropyl]carbamate
CID 87486747
tert-butyl N-[3-bromo-2-(1,3-dimethoxypropan-2-yloxy)-2-methylpropyl]carbamate
CID 165489237
tert-butyl N-[3-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate
CID 114772203
tert-butyl N-[2-(2-cyclopropyl-2-ethoxyethoxy)-3-iodo-2-methylpropyl]carbamate
CID 165494957
tert-butyl N-[2-(2-cyclobutyloxyethoxy)-3-iodo-2-methylpropyl]carbamate
CID 165493519
tert-butyl N-[3-iodo-2-methyl-2-(2-phenylethoxy)propyl]carbamate
CID 165493506
tert-butyl N-[2-(cyclohexylmethoxy)-3-iodo-2-methylpropyl]carbamate
CID 114774025
tert-butyl N-[3-bromo-2-methyl-2-(2-methylpropoxy)propyl]carbamate
CID 114772777
tert-butyl N-(2-cyclopentyloxy-3-iodo-2-methylpropyl)carbamate
CID 114772491
tert-butyl N-(3-iodo-2-methyl-2-octan-2-yloxypropyl)carbamate
CID 104969647
tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 4114359
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2,3-dimethoxypropoxy)-3-iodo-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2,3-dimethoxypropoxy)-3-iodo-2-methylpropyl]carbamate (CID 165489670) is tert-butyl N-[2-(2,3-dimethoxypropoxy)-3-iodo-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2,3-dimethoxypropoxy)-3-iodo-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2,3-dimethoxypropoxy)-3-iodo-2-methylpropyl]carbamate is COCC(COC(C)(CI)CNC(=O)OC(C)(C)C)OC.
What is the InChIKey of tert-butyl N-[2-(2,3-dimethoxypropoxy)-3-iodo-2-methylpropyl]carbamate?
The InChIKey is WPDTWMLNBPMDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28INO5/c1-13(2,3)21-12(17)16-10-14(4,9-15)20-8-11(19-6)7-18-5/h11H,7-10H2,1-6H3,(H,16,17).
What are the key properties of tert-butyl N-[2-(2,3-dimethoxypropoxy)-3-iodo-2-methylpropyl]carbamate?
tert-butyl N-[2-(2,3-dimethoxypropoxy)-3-iodo-2-methylpropyl]carbamate has a molecular weight of 417.28 g/mol, XLogP of 2.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2,3-dimethoxypropoxy)-3-iodo-2-methylpropyl]carbamate is sourced from PubChem (CID 165489670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).