tert-butyl 4-(iodomethyl)-4-(2-propoxyethoxy)piperidine-1-carboxylate

C16H30INO4 — CID 104969696

IUPACtert-butyl 4-(iodomethyl)-4-(2-propoxyethoxy)piperidine-1-carboxylate
SMILESCCCOCCOC1(CI)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H30INO4/c1-5-10-20-11-12-21-16(13-17)6-8-18(9-7-16)14(19)22-15(2,3)4/h5-13H2,1-4H3
InChIKeyGTGJGSSYOTYNCH-UHFFFAOYSA-N
MW427.32 g/mol
LogP3.63
Rot. Bonds7

About tert-butyl 4-(iodomethyl)-4-(2-propoxyethoxy)piperidine-1-carboxylate

tert-butyl 4-(iodomethyl)-4-(2-propoxyethoxy)piperidine-1-carboxylate (PubChem CID 104969696) has the molecular formula C16H30INO4 and a molecular weight of 427.32 g/mol. Its IUPAC name is tert-butyl 4-(iodomethyl)-4-(2-propoxyethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(iodomethyl)-4-(2-propoxyethoxy)piperidine-1-carboxylate
PubChem CID104969696
Molecular FormulaC16H30INO4
Molecular Weight427.32 g/mol
Exact Mass427.12
IUPAC Nametert-butyl 4-(iodomethyl)-4-(2-propoxyethoxy)piperidine-1-carboxylate
SMILESCCCOCCOC1(CI)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H30INO4/c1-5-10-20-11-12-21-16(13-17)6-8-18(9-7-16)14(19)22-15(2,3)4/h5-13H2,1-4H3
InChIKeyGTGJGSSYOTYNCH-UHFFFAOYSA-N
XLogP3.63
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 53.63
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 4-(iodomethyl)-4-(2-propoxyethoxy)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 4-(iodomethyl)-4-[2-(2-methoxyethoxy)ethoxy]piperidine-1-carboxylate
CID 104969779
tert-butyl 4-(iodomethyl)-4-[2-(2-methylpropoxy)ethoxy]piperidine-1-carboxylate
CID 106449116
tert-butyl 3-(2-butoxyethoxy)-3-(iodomethyl)piperidine-1-carboxylate
CID 104969629
tert-butyl 4-(2-cyclobutylethoxy)-4-(iodomethyl)piperidine-1-carboxylate
CID 106204873
tert-butyl 4-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]piperidine-1-carboxylate
CID 103939659
tert-butyl 3-(hydroxymethyl)-3-propoxypyrrolidine-1-carboxylate
CID 165494931
tert-butyl 4-(bromomethyl)-4-(2-methoxyethoxy)piperidine-1-carboxylate
CID 114773138
tert-butyl 4-formyl-4-propoxypiperidine-1-carboxylate
CID 165494987
tert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate
CID 104969586
tert-butyl 3-(iodomethyl)-3-(2-methoxyethoxy)piperidine-1-carboxylate
CID 114773147
tert-butyl 4-ethyl-4-(3,3,3-trifluoropropoxy)piperidine-1-carboxylate
CID 103916041
tert-butyl 4-but-3-ynoxy-4-ethylpiperidine-1-carboxylate
CID 83206243

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(iodomethyl)-4-(2-propoxyethoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(iodomethyl)-4-(2-propoxyethoxy)piperidine-1-carboxylate (CID 104969696) is tert-butyl 4-(iodomethyl)-4-(2-propoxyethoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(iodomethyl)-4-(2-propoxyethoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(iodomethyl)-4-(2-propoxyethoxy)piperidine-1-carboxylate is CCCOCCOC1(CI)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(iodomethyl)-4-(2-propoxyethoxy)piperidine-1-carboxylate?
The InChIKey is GTGJGSSYOTYNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30INO4/c1-5-10-20-11-12-21-16(13-17)6-8-18(9-7-16)14(19)22-15(2,3)4/h5-13H2,1-4H3.
What are the key properties of tert-butyl 4-(iodomethyl)-4-(2-propoxyethoxy)piperidine-1-carboxylate?
tert-butyl 4-(iodomethyl)-4-(2-propoxyethoxy)piperidine-1-carboxylate has a molecular weight of 427.32 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(iodomethyl)-4-(2-propoxyethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 104969696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).