tert-butyl 4-(1H-imidazol-5-yl)piperidine-1-carboxylate

C13H21N3O2 — CID 15233293

IUPACtert-butyl 4-(1H-imidazol-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc[nH]2)CC1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-6-4-10(5-7-16)11-8-14-9-15-11/h8-10H,4-7H2,1-3H3,(H,14,15)
InChIKeyRXZKCVDQVXZSOH-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.52
Rot. Bonds1

About tert-butyl 4-(1H-imidazol-5-yl)piperidine-1-carboxylate

tert-butyl 4-(1H-imidazol-5-yl)piperidine-1-carboxylate (PubChem CID 15233293) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl 4-(1H-imidazol-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1H-imidazol-5-yl)piperidine-1-carboxylate
PubChem CID15233293
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nametert-butyl 4-(1H-imidazol-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc[nH]2)CC1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-6-4-10(5-7-16)11-8-14-9-15-11/h8-10H,4-7H2,1-3H3,(H,14,15)
InChIKeyRXZKCVDQVXZSOH-UHFFFAOYSA-N
XLogP2.52
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1H-imidazol-5-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1H-imidazol-5-yl)piperidine-1-carboxylate (CID 15233293) is tert-butyl 4-(1H-imidazol-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1H-imidazol-5-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1H-imidazol-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cnc[nH]2)CC1.
What is the InChIKey of tert-butyl 4-(1H-imidazol-5-yl)piperidine-1-carboxylate?
The InChIKey is RXZKCVDQVXZSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-6-4-10(5-7-16)11-8-14-9-15-11/h8-10H,4-7H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl 4-(1H-imidazol-5-yl)piperidine-1-carboxylate?
tert-butyl 4-(1H-imidazol-5-yl)piperidine-1-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1H-imidazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 15233293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).