tert-butyl 2-[2-(5-methylimidazol-1-yl)ethyl]piperidine-1-carboxylate

C16H27N3O2 — CID 23521541

IUPACtert-butyl 2-[2-(5-methylimidazol-1-yl)ethyl]piperidine-1-carboxylate
SMILESCc1cncn1CCC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27N3O2/c1-13-11-17-12-18(13)10-8-14-7-5-6-9-19(14)15(20)21-16(2,3)4/h11-12,14H,5-10H2,1-4H3
InChIKeyWUPKOFAGSRBANB-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.37
Rot. Bonds3

About tert-butyl 2-[2-(5-methylimidazol-1-yl)ethyl]piperidine-1-carboxylate

tert-butyl 2-[2-(5-methylimidazol-1-yl)ethyl]piperidine-1-carboxylate (PubChem CID 23521541) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl 2-[2-(5-methylimidazol-1-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(5-methylimidazol-1-yl)ethyl]piperidine-1-carboxylate
PubChem CID23521541
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nametert-butyl 2-[2-(5-methylimidazol-1-yl)ethyl]piperidine-1-carboxylate
SMILESCc1cncn1CCC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27N3O2/c1-13-11-17-12-18(13)10-8-14-7-5-6-9-19(14)15(20)21-16(2,3)4/h11-12,14H,5-10H2,1-4H3
InChIKeyWUPKOFAGSRBANB-UHFFFAOYSA-N
XLogP3.37
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(5-methylimidazol-1-yl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(5-methylimidazol-1-yl)ethyl]piperidine-1-carboxylate (CID 23521541) is tert-butyl 2-[2-(5-methylimidazol-1-yl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(5-methylimidazol-1-yl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(5-methylimidazol-1-yl)ethyl]piperidine-1-carboxylate is Cc1cncn1CCC1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(5-methylimidazol-1-yl)ethyl]piperidine-1-carboxylate?
The InChIKey is WUPKOFAGSRBANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-13-11-17-12-18(13)10-8-14-7-5-6-9-19(14)15(20)21-16(2,3)4/h11-12,14H,5-10H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(5-methylimidazol-1-yl)ethyl]piperidine-1-carboxylate?
tert-butyl 2-[2-(5-methylimidazol-1-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(5-methylimidazol-1-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 23521541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).