tert-butyl 4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperidine-1-carboxylate

C18H23N3O3 — CID 86730443

IUPACtert-butyl 4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/c2ccc3nonc3c2)CC1
InChIInChI=1S/C18H23N3O3/c1-18(2,3)23-17(22)21-10-8-13(9-11-21)4-5-14-6-7-15-16(12-14)20-24-19-15/h4-7,12-13H,8-11H2,1-3H3/b5-4+
InChIKeyLNYAXRVMJXNFJS-SNAWJCMRSA-N
MW329.40 g/mol
LogP3.88
Rot. Bonds2

About tert-butyl 4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperidine-1-carboxylate

tert-butyl 4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperidine-1-carboxylate (PubChem CID 86730443) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is tert-butyl 4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperidine-1-carboxylate
PubChem CID86730443
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nametert-butyl 4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/c2ccc3nonc3c2)CC1
InChIInChI=1S/C18H23N3O3/c1-18(2,3)23-17(22)21-10-8-13(9-11-21)4-5-14-6-7-15-16(12-14)20-24-19-15/h4-7,12-13H,8-11H2,1-3H3/b5-4+
InChIKeyLNYAXRVMJXNFJS-SNAWJCMRSA-N
XLogP3.88
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperidine-1-carboxylate (CID 86730443) is tert-butyl 4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/C=C/c2ccc3nonc3c2)CC1.
What is the InChIKey of tert-butyl 4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperidine-1-carboxylate?
The InChIKey is LNYAXRVMJXNFJS-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-18(2,3)23-17(22)21-10-8-13(9-11-21)4-5-14-6-7-15-16(12-14)20-24-19-15/h4-7,12-13H,8-11H2,1-3H3/b5-4+.
What are the key properties of tert-butyl 4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperidine-1-carboxylate?
tert-butyl 4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperidine-1-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 86730443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).