tert-butyl 4-[2-(1-methylimidazol-2-yl)ethenyl]piperidine-1-carboxylate

C16H25N3O2 — CID 66853067

IUPACtert-butyl 4-[2-(1-methylimidazol-2-yl)ethenyl]piperidine-1-carboxylate
SMILESCn1ccnc1C=CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-10-7-13(8-11-19)5-6-14-17-9-12-18(14)4/h5-6,9,12-13H,7-8,10-11H2,1-4H3
InChIKeyOTCNYYDEZOZDJJ-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.08
Rot. Bonds2

About tert-butyl 4-[2-(1-methylimidazol-2-yl)ethenyl]piperidine-1-carboxylate

tert-butyl 4-[2-(1-methylimidazol-2-yl)ethenyl]piperidine-1-carboxylate (PubChem CID 66853067) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl 4-[2-(1-methylimidazol-2-yl)ethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(1-methylimidazol-2-yl)ethenyl]piperidine-1-carboxylate
PubChem CID66853067
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Nametert-butyl 4-[2-(1-methylimidazol-2-yl)ethenyl]piperidine-1-carboxylate
SMILESCn1ccnc1C=CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-10-7-13(8-11-19)5-6-14-17-9-12-18(14)4/h5-6,9,12-13H,7-8,10-11H2,1-4H3
InChIKeyOTCNYYDEZOZDJJ-UHFFFAOYSA-N
XLogP3.08
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1-methylimidazol-2-yl)ethenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(1-methylimidazol-2-yl)ethenyl]piperidine-1-carboxylate (CID 66853067) is tert-butyl 4-[2-(1-methylimidazol-2-yl)ethenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(1-methylimidazol-2-yl)ethenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(1-methylimidazol-2-yl)ethenyl]piperidine-1-carboxylate is Cn1ccnc1C=CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(1-methylimidazol-2-yl)ethenyl]piperidine-1-carboxylate?
The InChIKey is OTCNYYDEZOZDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-10-7-13(8-11-19)5-6-14-17-9-12-18(14)4/h5-6,9,12-13H,7-8,10-11H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(1-methylimidazol-2-yl)ethenyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(1-methylimidazol-2-yl)ethenyl]piperidine-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(1-methylimidazol-2-yl)ethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 66853067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).