tert-butyl 4-(5-ethynylpyrazin-2-yl)oxypiperidine-1-carboxylate

C16H21N3O3 — CID 177369963

IUPACtert-butyl 4-(5-ethynylpyrazin-2-yl)oxypiperidine-1-carboxylate
SMILESC#Cc1cnc(OC2CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C16H21N3O3/c1-5-12-10-18-14(11-17-12)21-13-6-8-19(9-7-13)15(20)22-16(2,3)4/h1,10-11,13H,6-9H2,2-4H3
InChIKeyXFPOABLJAHZEKI-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.24
Rot. Bonds2

About tert-butyl 4-(5-ethynylpyrazin-2-yl)oxypiperidine-1-carboxylate

tert-butyl 4-(5-ethynylpyrazin-2-yl)oxypiperidine-1-carboxylate (PubChem CID 177369963) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl 4-(5-ethynylpyrazin-2-yl)oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-ethynylpyrazin-2-yl)oxypiperidine-1-carboxylate
PubChem CID177369963
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Nametert-butyl 4-(5-ethynylpyrazin-2-yl)oxypiperidine-1-carboxylate
SMILESC#Cc1cnc(OC2CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C16H21N3O3/c1-5-12-10-18-14(11-17-12)21-13-6-8-19(9-7-13)15(20)22-16(2,3)4/h1,10-11,13H,6-9H2,2-4H3
InChIKeyXFPOABLJAHZEKI-UHFFFAOYSA-N
XLogP2.24
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(5-ethynylpyrazin-2-yl)oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-ethynylpyrazin-2-yl)oxypiperidine-1-carboxylate (CID 177369963) is tert-butyl 4-(5-ethynylpyrazin-2-yl)oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-ethynylpyrazin-2-yl)oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-ethynylpyrazin-2-yl)oxypiperidine-1-carboxylate is C#Cc1cnc(OC2CCN(C(=O)OC(C)(C)C)CC2)cn1.
What is the InChIKey of tert-butyl 4-(5-ethynylpyrazin-2-yl)oxypiperidine-1-carboxylate?
The InChIKey is XFPOABLJAHZEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-5-12-10-18-14(11-17-12)21-13-6-8-19(9-7-13)15(20)22-16(2,3)4/h1,10-11,13H,6-9H2,2-4H3.
What are the key properties of tert-butyl 4-(5-ethynylpyrazin-2-yl)oxypiperidine-1-carboxylate?
tert-butyl 4-(5-ethynylpyrazin-2-yl)oxypiperidine-1-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-ethynylpyrazin-2-yl)oxypiperidine-1-carboxylate is sourced from PubChem (CID 177369963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).