tert-butyl formate;3-(piperidin-4-ylmethyl)-5-[(E)-2-pyridin-3-ylethenyl]-1,2,4-oxadiazole

C20H28N4O3 — CID 174704779

IUPACtert-butyl formate;3-(piperidin-4-ylmethyl)-5-[(E)-2-pyridin-3-ylethenyl]-1,2,4-oxadiazole
SMILESC(=C/c1nc(CC2CCNCC2)no1)\c1cccnc1.CC(C)(C)OC=O
InChIInChI=1S/C15H18N4O.C5H10O2/c1-2-13(11-17-7-1)3-4-15-18-14(19-20-15)10-12-5-8-16-9-6-12;1-5(2,3)7-4-6/h1-4,7,11-12,16H,5-6,8-10H2;4H,1-3H3/b4-3+;
InChIKeyNMCJEUKRYXEFLA-BJILWQEISA-N
MW372.47 g/mol
LogP3.13
Rot. Bonds5

About tert-butyl formate;3-(piperidin-4-ylmethyl)-5-[(E)-2-pyridin-3-ylethenyl]-1,2,4-oxadiazole

tert-butyl formate;3-(piperidin-4-ylmethyl)-5-[(E)-2-pyridin-3-ylethenyl]-1,2,4-oxadiazole (PubChem CID 174704779) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is tert-butyl formate;3-(piperidin-4-ylmethyl)-5-[(E)-2-pyridin-3-ylethenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Nametert-butyl formate;3-(piperidin-4-ylmethyl)-5-[(E)-2-pyridin-3-ylethenyl]-1,2,4-oxadiazole
PubChem CID174704779
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Nametert-butyl formate;3-(piperidin-4-ylmethyl)-5-[(E)-2-pyridin-3-ylethenyl]-1,2,4-oxadiazole
SMILESC(=C/c1nc(CC2CCNCC2)no1)\c1cccnc1.CC(C)(C)OC=O
InChIInChI=1S/C15H18N4O.C5H10O2/c1-2-13(11-17-7-1)3-4-15-18-14(19-20-15)10-12-5-8-16-9-6-12;1-5(2,3)7-4-6/h1-4,7,11-12,16H,5-6,8-10H2;4H,1-3H3/b4-3+;
InChIKeyNMCJEUKRYXEFLA-BJILWQEISA-N
XLogP3.13
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;3-(piperidin-4-ylmethyl)-5-[(E)-2-pyridin-3-ylethenyl]-1,2,4-oxadiazole?
The IUPAC name of tert-butyl formate;3-(piperidin-4-ylmethyl)-5-[(E)-2-pyridin-3-ylethenyl]-1,2,4-oxadiazole (CID 174704779) is tert-butyl formate;3-(piperidin-4-ylmethyl)-5-[(E)-2-pyridin-3-ylethenyl]-1,2,4-oxadiazole.
What is the SMILES notation for tert-butyl formate;3-(piperidin-4-ylmethyl)-5-[(E)-2-pyridin-3-ylethenyl]-1,2,4-oxadiazole?
The canonical SMILES for tert-butyl formate;3-(piperidin-4-ylmethyl)-5-[(E)-2-pyridin-3-ylethenyl]-1,2,4-oxadiazole is C(=C/c1nc(CC2CCNCC2)no1)\c1cccnc1.CC(C)(C)OC=O.
What is the InChIKey of tert-butyl formate;3-(piperidin-4-ylmethyl)-5-[(E)-2-pyridin-3-ylethenyl]-1,2,4-oxadiazole?
The InChIKey is NMCJEUKRYXEFLA-BJILWQEISA-N. The full InChI is InChI=1S/C15H18N4O.C5H10O2/c1-2-13(11-17-7-1)3-4-15-18-14(19-20-15)10-12-5-8-16-9-6-12;1-5(2,3)7-4-6/h1-4,7,11-12,16H,5-6,8-10H2;4H,1-3H3/b4-3+;.
What are the key properties of tert-butyl formate;3-(piperidin-4-ylmethyl)-5-[(E)-2-pyridin-3-ylethenyl]-1,2,4-oxadiazole?
tert-butyl formate;3-(piperidin-4-ylmethyl)-5-[(E)-2-pyridin-3-ylethenyl]-1,2,4-oxadiazole has a molecular weight of 372.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;3-(piperidin-4-ylmethyl)-5-[(E)-2-pyridin-3-ylethenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 174704779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).