tert-butyl 2-(2-pyridin-4-ylethynyl)piperidine-1-carboxylate

C17H22N2O2 — CID 130758631

IUPACtert-butyl 2-(2-pyridin-4-ylethynyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C#Cc1ccncc1
InChIInChI=1S/C17H22N2O2/c1-17(2,3)21-16(20)19-13-5-4-6-15(19)8-7-14-9-11-18-12-10-14/h9-12,15H,4-6,13H2,1-3H3
InChIKeyGGRCTZVTHLYXDK-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.22
Rot. Bonds

About tert-butyl 2-(2-pyridin-4-ylethynyl)piperidine-1-carboxylate

tert-butyl 2-(2-pyridin-4-ylethynyl)piperidine-1-carboxylate (PubChem CID 130758631) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is tert-butyl 2-(2-pyridin-4-ylethynyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-pyridin-4-ylethynyl)piperidine-1-carboxylate
PubChem CID130758631
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Nametert-butyl 2-(2-pyridin-4-ylethynyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C#Cc1ccncc1
InChIInChI=1S/C17H22N2O2/c1-17(2,3)21-16(20)19-13-5-4-6-15(19)8-7-14-9-11-18-12-10-14/h9-12,15H,4-6,13H2,1-3H3
InChIKeyGGRCTZVTHLYXDK-UHFFFAOYSA-N
XLogP3.22
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate
CID 175446325
tert-butyl 2-(2-oxo-2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 103724076
tert-butyl 2-(2-iodoethynyl)piperidine-1-carboxylate
CID 10860621
tert-butyl 2-[3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 90311416
tert-butyl 2-(3-cyano-4-pyridinyl)piperidine-1-carboxylate
CID 115052446
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
tert-butyl (2R)-2-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97173777
tert-butyl 2-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 75817647
tert-butyl (2R)-2-[(1S)-1-(4-methoxy-3-pyridinyl)ethyl]azepane-1-carboxylate
CID 178103353
tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate
CID 10262067
tert-butyl (2R)-2-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]piperidine-1-carboxylate
CID 95179847
methyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 11253195

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-pyridin-4-ylethynyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-pyridin-4-ylethynyl)piperidine-1-carboxylate (CID 130758631) is tert-butyl 2-(2-pyridin-4-ylethynyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-pyridin-4-ylethynyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-pyridin-4-ylethynyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C#Cc1ccncc1.
What is the InChIKey of tert-butyl 2-(2-pyridin-4-ylethynyl)piperidine-1-carboxylate?
The InChIKey is GGRCTZVTHLYXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-17(2,3)21-16(20)19-13-5-4-6-15(19)8-7-14-9-11-18-12-10-14/h9-12,15H,4-6,13H2,1-3H3.
What are the key properties of tert-butyl 2-(2-pyridin-4-ylethynyl)piperidine-1-carboxylate?
tert-butyl 2-(2-pyridin-4-ylethynyl)piperidine-1-carboxylate has a molecular weight of 286.37 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-pyridin-4-ylethynyl)piperidine-1-carboxylate is sourced from PubChem (CID 130758631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).