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

C18H31N3O2 — CID 23084112

IUPACtert-butyl 4-[4-(2-methylimidazol-1-yl)butyl]piperidine-1-carboxylate
SMILESCc1nccn1CCCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H31N3O2/c1-15-19-10-14-20(15)11-6-5-7-16-8-12-21(13-9-16)17(22)23-18(2,3)4/h10,14,16H,5-9,11-13H2,1-4H3
InChIKeyLUFLEFQVDMJUKM-UHFFFAOYSA-N
MW321.46 g/mol
LogP4.01
Rot. Bonds5

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

tert-butyl 4-[4-(2-methylimidazol-1-yl)butyl]piperidine-1-carboxylate (PubChem CID 23084112) has the molecular formula C18H31N3O2 and a molecular weight of 321.46 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-methylimidazol-1-yl)butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-methylimidazol-1-yl)butyl]piperidine-1-carboxylate
PubChem CID23084112
Molecular FormulaC18H31N3O2
Molecular Weight321.46 g/mol
Exact Mass321.24
IUPAC Nametert-butyl 4-[4-(2-methylimidazol-1-yl)butyl]piperidine-1-carboxylate
SMILESCc1nccn1CCCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H31N3O2/c1-15-19-10-14-20(15)11-6-5-7-16-8-12-21(13-9-16)17(22)23-18(2,3)4/h10,14,16H,5-9,11-13H2,1-4H3
InChIKeyLUFLEFQVDMJUKM-UHFFFAOYSA-N
XLogP4.01
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-methylimidazol-1-yl)butyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-methylimidazol-1-yl)butyl]piperidine-1-carboxylate (CID 23084112) is tert-butyl 4-[4-(2-methylimidazol-1-yl)butyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-methylimidazol-1-yl)butyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-methylimidazol-1-yl)butyl]piperidine-1-carboxylate is Cc1nccn1CCCCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-(2-methylimidazol-1-yl)butyl]piperidine-1-carboxylate?
The InChIKey is LUFLEFQVDMJUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-15-19-10-14-20(15)11-6-5-7-16-8-12-21(13-9-16)17(22)23-18(2,3)4/h10,14,16H,5-9,11-13H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(2-methylimidazol-1-yl)butyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(2-methylimidazol-1-yl)butyl]piperidine-1-carboxylate has a molecular weight of 321.46 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-methylimidazol-1-yl)butyl]piperidine-1-carboxylate is sourced from PubChem (CID 23084112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).