tert-butyl 4-(3-imidazol-1-ylpropoxy)-4-methylpiperidine-1-carboxylate

C17H29N3O3 — CID 103916001

IUPACtert-butyl 4-(3-imidazol-1-ylpropoxy)-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(OCCCn2ccnc2)CC1
InChIInChI=1S/C17H29N3O3/c1-16(2,3)23-15(21)20-10-6-17(4,7-11-20)22-13-5-9-19-12-8-18-14-19/h8,12,14H,5-7,9-11,13H2,1-4H3
InChIKeyUUXHBQPHUISXPE-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.08
Rot. Bonds5

About tert-butyl 4-(3-imidazol-1-ylpropoxy)-4-methylpiperidine-1-carboxylate

tert-butyl 4-(3-imidazol-1-ylpropoxy)-4-methylpiperidine-1-carboxylate (PubChem CID 103916001) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is tert-butyl 4-(3-imidazol-1-ylpropoxy)-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-imidazol-1-ylpropoxy)-4-methylpiperidine-1-carboxylate
PubChem CID103916001
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Nametert-butyl 4-(3-imidazol-1-ylpropoxy)-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(OCCCn2ccnc2)CC1
InChIInChI=1S/C17H29N3O3/c1-16(2,3)23-15(21)20-10-6-17(4,7-11-20)22-13-5-9-19-12-8-18-14-19/h8,12,14H,5-7,9-11,13H2,1-4H3
InChIKeyUUXHBQPHUISXPE-UHFFFAOYSA-N
XLogP3.08
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-methyl-4-(4-methylpentoxy)piperidine-1-carboxylate
CID 83206494
tert-butyl 4-[(2-imidazol-1-ylethylamino)methyl]piperidine-1-carboxylate
CID 103730192
tert-butyl 4-(imidazol-1-ylmethyl)piperazine-1-carboxylate
CID 16740567
tert-butyl 4-[2-(dimethylamino)ethoxy]-4-methylpiperidine-1-carboxylate
CID 83206653
tert-butyl 3-methyl-3-[2-(2-methylimidazol-1-yl)ethoxy]pyrrolidine-1-carboxylate
CID 103916252
tert-butyl 4-methyl-4-(2,2,2-trifluoroethoxy)piperidine-1-carboxylate
CID 83207570
tert-butyl 2-imidazol-1-ylethyl carbonate
CID 58743666
tert-butyl 4-(2,2-dimethoxyethoxy)-4-methylpiperidine-1-carboxylate
CID 83206348
tert-butyl 4-methyl-4-[2-oxo-2-(propan-2-ylamino)ethoxy]piperidine-1-carboxylate
CID 103915982
tert-butyl 2-[(4-imidazol-1-ylbutylamino)methyl]pyrrolidine-1-carboxylate
CID 106638257
tert-butyl 2-[(3-imidazol-1-ylpropylamino)methyl]pyrrolidine-1-carboxylate
CID 106636861
tert-butyl 4-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]piperidine-1-carboxylate
CID 103915919

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-imidazol-1-ylpropoxy)-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-imidazol-1-ylpropoxy)-4-methylpiperidine-1-carboxylate (CID 103916001) is tert-butyl 4-(3-imidazol-1-ylpropoxy)-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-imidazol-1-ylpropoxy)-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-imidazol-1-ylpropoxy)-4-methylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(OCCCn2ccnc2)CC1.
What is the InChIKey of tert-butyl 4-(3-imidazol-1-ylpropoxy)-4-methylpiperidine-1-carboxylate?
The InChIKey is UUXHBQPHUISXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-16(2,3)23-15(21)20-10-6-17(4,7-11-20)22-13-5-9-19-12-8-18-14-19/h8,12,14H,5-7,9-11,13H2,1-4H3.
What are the key properties of tert-butyl 4-(3-imidazol-1-ylpropoxy)-4-methylpiperidine-1-carboxylate?
tert-butyl 4-(3-imidazol-1-ylpropoxy)-4-methylpiperidine-1-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-imidazol-1-ylpropoxy)-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 103916001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).