tert-butyl 2-ethynyl-3,6-dihydro-2H-pyridine-1-carboxylate

C12H17NO2 — CID 87514072

IUPACtert-butyl 2-ethynyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC#CC1CC=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H17NO2/c1-5-10-8-6-7-9-13(10)11(14)15-12(2,3)4/h1,6-7,10H,8-9H2,2-4H3
InChIKeyBPBIICFGQAQLSI-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.19
Rot. Bonds

About tert-butyl 2-ethynyl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 2-ethynyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 87514072) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is tert-butyl 2-ethynyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethynyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID87514072
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nametert-butyl 2-ethynyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC#CC1CC=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H17NO2/c1-5-10-8-6-7-9-13(10)11(14)15-12(2,3)4/h1,6-7,10H,8-9H2,2-4H3
InChIKeyBPBIICFGQAQLSI-UHFFFAOYSA-N
XLogP2.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethynyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-ethynyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 87514072) is tert-butyl 2-ethynyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-ethynyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-ethynyl-3,6-dihydro-2H-pyridine-1-carboxylate is C#CC1CC=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethynyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is BPBIICFGQAQLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-5-10-8-6-7-9-13(10)11(14)15-12(2,3)4/h1,6-7,10H,8-9H2,2-4H3.
What are the key properties of tert-butyl 2-ethynyl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 2-ethynyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 207.27 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethynyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 87514072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).