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

C17H23N3O2 — CID 175446325

IUPACtert-butyl 2-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C#Cc1ccc(N)nc1
InChIInChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-11-5-4-6-14(20)9-7-13-8-10-15(18)19-12-13/h8,10,12,14H,4-6,11H2,1-3H3,(H2,18,19)
InChIKeySORQKWZCVXLSSM-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.80
Rot. Bonds

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

tert-butyl 2-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate (PubChem CID 175446325) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl 2-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate
PubChem CID175446325
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Nametert-butyl 2-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C#Cc1ccc(N)nc1
InChIInChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-11-5-4-6-14(20)9-7-13-8-10-15(18)19-12-13/h8,10,12,14H,4-6,11H2,1-3H3,(H2,18,19)
InChIKeySORQKWZCVXLSSM-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
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 2-(2-pyridin-4-ylethynyl)piperidine-1-carboxylate
CID 130758631
tert-butyl 4-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate
CID 169087118
tert-butyl 2-(2-iodoethynyl)piperidine-1-carboxylate
CID 10860621
tert-butyl (2S)-2-[[5-[2-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59266626
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 91203490
tert-butyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 66705985
tert-butyl 2-(2-oxo-2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 103724076
tert-butyl 2-(6-amino-4-methyl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102542790
tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate
CID 10262067
tert-butyl 2-[3-(5-ethynyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 89262820
tert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 58029491

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate (CID 175446325) is tert-butyl 2-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C#Cc1ccc(N)nc1.
What is the InChIKey of tert-butyl 2-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate?
The InChIKey is SORQKWZCVXLSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-11-5-4-6-14(20)9-7-13-8-10-15(18)19-12-13/h8,10,12,14H,4-6,11H2,1-3H3,(H2,18,19).
What are the key properties of tert-butyl 2-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate?
tert-butyl 2-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 2.80, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate is sourced from PubChem (CID 175446325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).