tert-butyl 4-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate

C17H23N3O2 — CID 169087118

IUPACtert-butyl 4-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#Cc2ccc(N)nc2)CC1
InChIInChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-10-8-13(9-11-20)4-5-14-6-7-15(18)19-12-14/h6-7,12-13H,8-11H2,1-3H3,(H2,18,19)
InChIKeyHHEVUXPIIJFDDT-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.66
Rot. Bonds

About tert-butyl 4-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate

tert-butyl 4-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate (PubChem CID 169087118) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl 4-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate
PubChem CID169087118
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Nametert-butyl 4-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#Cc2ccc(N)nc2)CC1
InChIInChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-10-8-13(9-11-20)4-5-14-6-7-15(18)19-12-14/h6-7,12-13H,8-11H2,1-3H3,(H2,18,19)
InChIKeyHHEVUXPIIJFDDT-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate (CID 169087118) is tert-butyl 4-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#Cc2ccc(N)nc2)CC1.
What is the InChIKey of tert-butyl 4-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate?
The InChIKey is HHEVUXPIIJFDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-10-8-13(9-11-20)4-5-14-6-7-15(18)19-12-14/h6-7,12-13H,8-11H2,1-3H3,(H2,18,19).
What are the key properties of tert-butyl 4-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(6-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 4-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate is sourced from PubChem (CID 169087118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).