tert-butyl (3S)-3-[2-(2-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate

C17H23N3O2 — CID 67536639

IUPACtert-butyl (3S)-3-[2-(2-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C#Cc2cccnc2N)C1
InChIInChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-11-5-6-13(12-20)8-9-14-7-4-10-19-15(14)18/h4,7,10,13H,5-6,11-12H2,1-3H3,(H2,18,19)/t13-/m0/s1
InChIKeyIFZUCCQTMHZPJT-ZDUSSCGKSA-N
MW301.39 g/mol
LogP2.66
Rot. Bonds

About tert-butyl (3S)-3-[2-(2-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[2-(2-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate (PubChem CID 67536639) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-(2-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[2-(2-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate
PubChem CID67536639
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Nametert-butyl (3S)-3-[2-(2-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C#Cc2cccnc2N)C1
InChIInChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-11-5-6-13(12-20)8-9-14-7-4-10-19-15(14)18/h4,7,10,13H,5-6,11-12H2,1-3H3,(H2,18,19)/t13-/m0/s1
InChIKeyIFZUCCQTMHZPJT-ZDUSSCGKSA-N
XLogP2.66
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)piperidine-1-carboxylate
CID 86709565
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 71630577
tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate
CID 71302839
tert-butyl (3R)-3-[(3-hydroxy-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 71630690
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl 3-(4-aminopyrimidin-2-yl)piperidine-1-carboxylate
CID 153291320
tert-butyl (3R)-3-pyridin-2-yloxypiperidine-1-carboxylate
CID 71630688
tert-butyl (3S)-3-pyridin-2-ylsulfanylpiperidine-1-carboxylate
CID 95387140
tert-butyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]piperidine-1-carboxylate
CID 66570109
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 97171397
tert-butyl 3-[[(3-hydroxy-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 71631128
tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
CID 174899378

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-(2-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[2-(2-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate (CID 67536639) is tert-butyl (3S)-3-[2-(2-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[2-(2-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[2-(2-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](C#Cc2cccnc2N)C1.
What is the InChIKey of tert-butyl (3S)-3-[2-(2-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate?
The InChIKey is IFZUCCQTMHZPJT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-11-5-6-13(12-20)8-9-14-7-4-10-19-15(14)18/h4,7,10,13H,5-6,11-12H2,1-3H3,(H2,18,19)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[2-(2-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[2-(2-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 2.66, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[2-(2-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate is sourced from PubChem (CID 67536639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).