tert-butyl 3-(2-butoxyethoxy)-3-(iodomethyl)piperidine-1-carboxylate

C17H32INO4 — CID 104969629

IUPACtert-butyl 3-(2-butoxyethoxy)-3-(iodomethyl)piperidine-1-carboxylate
SMILESCCCCOCCOC1(CI)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32INO4/c1-5-6-10-21-11-12-22-17(13-18)8-7-9-19(14-17)15(20)23-16(2,3)4/h5-14H2,1-4H3
InChIKeyVHLUQTJKTZCUSE-UHFFFAOYSA-N
MW441.35 g/mol
LogP4.02
Rot. Bonds8

About tert-butyl 3-(2-butoxyethoxy)-3-(iodomethyl)piperidine-1-carboxylate

tert-butyl 3-(2-butoxyethoxy)-3-(iodomethyl)piperidine-1-carboxylate (PubChem CID 104969629) has the molecular formula C17H32INO4 and a molecular weight of 441.35 g/mol. Its IUPAC name is tert-butyl 3-(2-butoxyethoxy)-3-(iodomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-butoxyethoxy)-3-(iodomethyl)piperidine-1-carboxylate
PubChem CID104969629
Molecular FormulaC17H32INO4
Molecular Weight441.35 g/mol
Exact Mass441.14
IUPAC Nametert-butyl 3-(2-butoxyethoxy)-3-(iodomethyl)piperidine-1-carboxylate
SMILESCCCCOCCOC1(CI)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32INO4/c1-5-6-10-21-11-12-22-17(13-18)8-7-9-19(14-17)15(20)23-16(2,3)4/h5-14H2,1-4H3
InChIKeyVHLUQTJKTZCUSE-UHFFFAOYSA-N
XLogP4.02
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(2-butoxyethoxy)-3-(iodomethyl)piperidine-1-carboxylate 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 3-(iodomethyl)-3-(2-methoxyethoxy)piperidine-1-carboxylate
CID 114773147
tert-butyl 3-(iodomethyl)-3-(2-propan-2-yloxyethoxy)piperidine-1-carboxylate
CID 104969613
tert-butyl 4-(iodomethyl)-4-(2-propoxyethoxy)piperidine-1-carboxylate
CID 104969696
tert-butyl 3-(2-butoxyethoxy)-3-methylpyrrolidine-1-carboxylate
CID 83207232
tert-butyl 3-(iodomethyl)-3-(2-methoxy-2-methylpropoxy)piperidine-1-carboxylate
CID 165492993
tert-butyl 4-(iodomethyl)-4-[2-(2-methoxyethoxy)ethoxy]piperidine-1-carboxylate
CID 104969779
tert-butyl 3-(1-cyclopropylethoxy)-3-(iodomethyl)piperidine-1-carboxylate
CID 165494512
tert-butyl 3-(2-ethoxyethoxy)-3-methylpiperidine-1-carboxylate
CID 83207371
tert-butyl 4-(iodomethyl)-4-[2-(2-methylpropoxy)ethoxy]piperidine-1-carboxylate
CID 106449116
tert-butyl 3-(bromomethyl)-3-(5-methylhexoxy)piperidine-1-carboxylate
CID 165494781
tert-butyl 3-(hydroxymethyl)-3-propoxypyrrolidine-1-carboxylate
CID 165494931
tert-butyl 4-(2-cyclobutylethoxy)-4-(iodomethyl)piperidine-1-carboxylate
CID 106204873

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-butoxyethoxy)-3-(iodomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-butoxyethoxy)-3-(iodomethyl)piperidine-1-carboxylate (CID 104969629) is tert-butyl 3-(2-butoxyethoxy)-3-(iodomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-butoxyethoxy)-3-(iodomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-butoxyethoxy)-3-(iodomethyl)piperidine-1-carboxylate is CCCCOCCOC1(CI)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(2-butoxyethoxy)-3-(iodomethyl)piperidine-1-carboxylate?
The InChIKey is VHLUQTJKTZCUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32INO4/c1-5-6-10-21-11-12-22-17(13-18)8-7-9-19(14-17)15(20)23-16(2,3)4/h5-14H2,1-4H3.
What are the key properties of tert-butyl 3-(2-butoxyethoxy)-3-(iodomethyl)piperidine-1-carboxylate?
tert-butyl 3-(2-butoxyethoxy)-3-(iodomethyl)piperidine-1-carboxylate has a molecular weight of 441.35 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-butoxyethoxy)-3-(iodomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 104969629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).