tert-butyl 2-(2-iodoethynyl)piperidine-1-carboxylate

C12H18INO2 — CID 10860621

IUPACtert-butyl 2-(2-iodoethynyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C#CI
InChIInChI=1S/C12H18INO2/c1-12(2,3)16-11(15)14-9-5-4-6-10(14)7-8-13/h10H,4-6,9H2,1-3H3
InChIKeyIJGWMBZIMWULCW-UHFFFAOYSA-N
MW335.19 g/mol
LogP3.17
Rot. Bonds

About tert-butyl 2-(2-iodoethynyl)piperidine-1-carboxylate

tert-butyl 2-(2-iodoethynyl)piperidine-1-carboxylate (PubChem CID 10860621) has the molecular formula C12H18INO2 and a molecular weight of 335.19 g/mol. Its IUPAC name is tert-butyl 2-(2-iodoethynyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-iodoethynyl)piperidine-1-carboxylate
PubChem CID10860621
Molecular FormulaC12H18INO2
Molecular Weight335.19 g/mol
Exact Mass335.04
IUPAC Nametert-butyl 2-(2-iodoethynyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C#CI
InChIInChI=1S/C12H18INO2/c1-12(2,3)16-11(15)14-9-5-4-6-10(14)7-8-13/h10H,4-6,9H2,1-3H3
InChIKeyIJGWMBZIMWULCW-UHFFFAOYSA-N
XLogP3.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate
CID 10262067
tert-butyl (2S)-2-(3-hydroxybut-1-ynyl)pyrrolidine-1-carboxylate
CID 15186147
tert-butyl 2-(2-pyridin-4-ylethynyl)piperidine-1-carboxylate
CID 130758631
tert-butyl 2-hydroxypiperidine-1-carboxylate
CID 10655694
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
tert-butyl 2-methoxypiperidine-1-carboxylate
CID 11424460
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10704682
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547
tert-butyl 2-(1-hydroxy-2,2-dimethylpropyl)piperidine-1-carboxylate
CID 102537940

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-iodoethynyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-iodoethynyl)piperidine-1-carboxylate (CID 10860621) is tert-butyl 2-(2-iodoethynyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-iodoethynyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-iodoethynyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C#CI.
What is the InChIKey of tert-butyl 2-(2-iodoethynyl)piperidine-1-carboxylate?
The InChIKey is IJGWMBZIMWULCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18INO2/c1-12(2,3)16-11(15)14-9-5-4-6-10(14)7-8-13/h10H,4-6,9H2,1-3H3.
What are the key properties of tert-butyl 2-(2-iodoethynyl)piperidine-1-carboxylate?
tert-butyl 2-(2-iodoethynyl)piperidine-1-carboxylate has a molecular weight of 335.19 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-iodoethynyl)piperidine-1-carboxylate is sourced from PubChem (CID 10860621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).