tert-butyl 4-[3-(2-methylimidazol-1-yl)propyl]piperidine-1-carboxylate

C17H29N3O2 — CID 23084075

IUPACtert-butyl 4-[3-(2-methylimidazol-1-yl)propyl]piperidine-1-carboxylate
SMILESCc1nccn1CCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29N3O2/c1-14-18-9-13-19(14)10-5-6-15-7-11-20(12-8-15)16(21)22-17(2,3)4/h9,13,15H,5-8,10-12H2,1-4H3
InChIKeyGNFJPMDISPQBDR-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.62
Rot. Bonds4

About tert-butyl 4-[3-(2-methylimidazol-1-yl)propyl]piperidine-1-carboxylate

tert-butyl 4-[3-(2-methylimidazol-1-yl)propyl]piperidine-1-carboxylate (PubChem CID 23084075) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is tert-butyl 4-[3-(2-methylimidazol-1-yl)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2-methylimidazol-1-yl)propyl]piperidine-1-carboxylate
PubChem CID23084075
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Nametert-butyl 4-[3-(2-methylimidazol-1-yl)propyl]piperidine-1-carboxylate
SMILESCc1nccn1CCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29N3O2/c1-14-18-9-13-19(14)10-5-6-15-7-11-20(12-8-15)16(21)22-17(2,3)4/h9,13,15H,5-8,10-12H2,1-4H3
InChIKeyGNFJPMDISPQBDR-UHFFFAOYSA-N
XLogP3.62
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2-methylimidazol-1-yl)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2-methylimidazol-1-yl)propyl]piperidine-1-carboxylate (CID 23084075) is tert-butyl 4-[3-(2-methylimidazol-1-yl)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2-methylimidazol-1-yl)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2-methylimidazol-1-yl)propyl]piperidine-1-carboxylate is Cc1nccn1CCCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-(2-methylimidazol-1-yl)propyl]piperidine-1-carboxylate?
The InChIKey is GNFJPMDISPQBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-14-18-9-13-19(14)10-5-6-15-7-11-20(12-8-15)16(21)22-17(2,3)4/h9,13,15H,5-8,10-12H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(2-methylimidazol-1-yl)propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-(2-methylimidazol-1-yl)propyl]piperidine-1-carboxylate has a molecular weight of 307.44 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2-methylimidazol-1-yl)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 23084075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).