tert-butyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate

C19H24N2O2 — CID 25183669

IUPACtert-butyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate
SMILESCc1cccc(C#CC=C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C19H24N2O2/c1-15-7-5-9-17(20-15)10-6-8-16-11-13-21(14-12-16)18(22)23-19(2,3)4/h5,7-9H,11-14H2,1-4H3
InChIKeyYKAWLNCHRFKROH-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.70
Rot. Bonds

About tert-butyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate

tert-butyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate (PubChem CID 25183669) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is tert-butyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate
PubChem CID25183669
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Nametert-butyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate
SMILESCc1cccc(C#CC=C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C19H24N2O2/c1-15-7-5-9-17(20-15)10-6-8-16-11-13-21(14-12-16)18(22)23-19(2,3)4/h5,7-9H,11-14H2,1-4H3
InChIKeyYKAWLNCHRFKROH-UHFFFAOYSA-N
XLogP3.70
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate (CID 25183669) is tert-butyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate is Cc1cccc(C#CC=C2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate?
The InChIKey is YKAWLNCHRFKROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-15-7-5-9-17(20-15)10-6-8-16-11-13-21(14-12-16)18(22)23-19(2,3)4/h5,7-9H,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate?
tert-butyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate is sourced from PubChem (CID 25183669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).