tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate

C12H22INO2 — CID 10088547

IUPACtert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCI)C1
InChIInChI=1S/C12H22INO2/c1-12(2,3)16-11(15)14-8-4-5-10(9-14)6-7-13/h10H,4-9H2,1-3H3
InChIKeyZCEOHFLQAXHPEA-UHFFFAOYSA-N
MW339.22 g/mol
LogP3.46
Rot. Bonds2

About tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate

tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate (PubChem CID 10088547) has the molecular formula C12H22INO2 and a molecular weight of 339.22 g/mol. Its IUPAC name is tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate
PubChem CID10088547
Molecular FormulaC12H22INO2
Molecular Weight339.22 g/mol
Exact Mass339.07
IUPAC Nametert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCI)C1
InChIInChI=1S/C12H22INO2/c1-12(2,3)16-11(15)14-8-4-5-10(9-14)6-7-13/h10H,4-9H2,1-3H3
InChIKeyZCEOHFLQAXHPEA-UHFFFAOYSA-N
XLogP3.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 2756824
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-(3-aminopropyl)piperidine-1-carboxylate
CID 68857542
tert-butyl (3R)-3-but-3-enylpiperidine-1-carboxylate
CID 124585421
tert-butyl (3R)-3-[2-(cyclopropylamino)ethyl]piperidine-1-carboxylate
CID 97172112
tert-butyl 3-(2-aminoethyl)azepane-1-carboxylate
CID 83488042
tert-butyl (3S)-3-[dideuterio(hydroxy)methyl]piperidine-1-carboxylate
CID 151334292
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
tert-butyl 3-(acetylsulfanylmethyl)piperidine-1-carboxylate
CID 71629066
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665
tert-butyl 3-ethylazepane-1-carboxylate
CID 118248120

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate (CID 10088547) is tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CCI)C1.
What is the InChIKey of tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate?
The InChIKey is ZCEOHFLQAXHPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22INO2/c1-12(2,3)16-11(15)14-8-4-5-10(9-14)6-7-13/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate?
tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate has a molecular weight of 339.22 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 10088547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).