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

C17H30INO3 — CID 106204873

IUPACtert-butyl 4-(2-cyclobutylethoxy)-4-(iodomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CI)(OCCC2CCC2)CC1
InChIInChI=1S/C17H30INO3/c1-16(2,3)22-15(20)19-10-8-17(13-18,9-11-19)21-12-7-14-5-4-6-14/h14H,4-13H2,1-3H3
InChIKeyLHKAWXCUDRLIBZ-UHFFFAOYSA-N
MW423.34 g/mol
LogP4.40
Rot. Bonds5

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

tert-butyl 4-(2-cyclobutylethoxy)-4-(iodomethyl)piperidine-1-carboxylate (PubChem CID 106204873) has the molecular formula C17H30INO3 and a molecular weight of 423.34 g/mol. Its IUPAC name is tert-butyl 4-(2-cyclobutylethoxy)-4-(iodomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-cyclobutylethoxy)-4-(iodomethyl)piperidine-1-carboxylate
PubChem CID106204873
Molecular FormulaC17H30INO3
Molecular Weight423.34 g/mol
Exact Mass423.13
IUPAC Nametert-butyl 4-(2-cyclobutylethoxy)-4-(iodomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CI)(OCCC2CCC2)CC1
InChIInChI=1S/C17H30INO3/c1-16(2,3)22-15(20)19-10-8-17(13-18,9-11-19)21-12-7-14-5-4-6-14/h14H,4-13H2,1-3H3
InChIKeyLHKAWXCUDRLIBZ-UHFFFAOYSA-N
XLogP4.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 54.40
H-Bond Donors ≤ 50
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 4-(iodomethyl)-4-[2-(2-methoxyethoxy)ethoxy]piperidine-1-carboxylate
CID 104969779
tert-butyl 4-(iodomethyl)-4-(2-propoxyethoxy)piperidine-1-carboxylate
CID 104969696
tert-butyl 4-(iodomethyl)-4-[2-(2-methylpropoxy)ethoxy]piperidine-1-carboxylate
CID 106449116
tert-butyl 4-(cyclohexylmethoxy)-4-ethylpiperidine-1-carboxylate
CID 103916009
tert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate
CID 104969586
tert-butyl 4-(cyclopentylmethoxy)-4-methylpiperidine-1-carboxylate
CID 83207659
tert-butyl 3-(2-cyclopropylethoxy)-3-methylpiperidine-1-carboxylate
CID 83206251
tert-butyl 3-(iodomethyl)-3-(2-methoxyethoxy)piperidine-1-carboxylate
CID 114773147
tert-butyl 4-(bromomethyl)-4-(2-methoxyethoxy)piperidine-1-carboxylate
CID 114773138
tert-butyl 4-(aminomethyl)-4-(cyclobutylmethyl)piperidine-1-carboxylate
CID 86276705
tert-butyl 4-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]piperidine-1-carboxylate
CID 103939659
tert-butyl 4-(bromomethyl)-4-(2-cyclobutylpropoxy)piperidine-1-carboxylate
CID 165493004

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-cyclobutylethoxy)-4-(iodomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-cyclobutylethoxy)-4-(iodomethyl)piperidine-1-carboxylate (CID 106204873) is tert-butyl 4-(2-cyclobutylethoxy)-4-(iodomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-cyclobutylethoxy)-4-(iodomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-cyclobutylethoxy)-4-(iodomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CI)(OCCC2CCC2)CC1.
What is the InChIKey of tert-butyl 4-(2-cyclobutylethoxy)-4-(iodomethyl)piperidine-1-carboxylate?
The InChIKey is LHKAWXCUDRLIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30INO3/c1-16(2,3)22-15(20)19-10-8-17(13-18,9-11-19)21-12-7-14-5-4-6-14/h14H,4-13H2,1-3H3.
What are the key properties of tert-butyl 4-(2-cyclobutylethoxy)-4-(iodomethyl)piperidine-1-carboxylate?
tert-butyl 4-(2-cyclobutylethoxy)-4-(iodomethyl)piperidine-1-carboxylate has a molecular weight of 423.34 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-cyclobutylethoxy)-4-(iodomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 106204873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).