tert-butyl 4-[(2-iodo-4-pyridinyl)oxy]piperidine-1-carboxylate

C15H21IN2O3 — CID 89093683

IUPACtert-butyl 4-[(2-iodo-4-pyridinyl)oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccnc(I)c2)CC1
InChIInChI=1S/C15H21IN2O3/c1-15(2,3)21-14(19)18-8-5-11(6-9-18)20-12-4-7-17-13(16)10-12/h4,7,10-11H,5-6,8-9H2,1-3H3
InChIKeyZKASOHYUNLIDBD-UHFFFAOYSA-N
MW404.25 g/mol
LogP3.46
Rot. Bonds2

About tert-butyl 4-[(2-iodo-4-pyridinyl)oxy]piperidine-1-carboxylate

tert-butyl 4-[(2-iodo-4-pyridinyl)oxy]piperidine-1-carboxylate (PubChem CID 89093683) has the molecular formula C15H21IN2O3 and a molecular weight of 404.25 g/mol. Its IUPAC name is tert-butyl 4-[(2-iodo-4-pyridinyl)oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-iodo-4-pyridinyl)oxy]piperidine-1-carboxylate
PubChem CID89093683
Molecular FormulaC15H21IN2O3
Molecular Weight404.25 g/mol
Exact Mass404.06
IUPAC Nametert-butyl 4-[(2-iodo-4-pyridinyl)oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccnc(I)c2)CC1
InChIInChI=1S/C15H21IN2O3/c1-15(2,3)21-14(19)18-8-5-11(6-9-18)20-12-4-7-17-13(16)10-12/h4,7,10-11H,5-6,8-9H2,1-3H3
InChIKeyZKASOHYUNLIDBD-UHFFFAOYSA-N
XLogP3.46
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-iodo-4-pyridinyl)oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-iodo-4-pyridinyl)oxy]piperidine-1-carboxylate (CID 89093683) is tert-butyl 4-[(2-iodo-4-pyridinyl)oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-iodo-4-pyridinyl)oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-iodo-4-pyridinyl)oxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccnc(I)c2)CC1.
What is the InChIKey of tert-butyl 4-[(2-iodo-4-pyridinyl)oxy]piperidine-1-carboxylate?
The InChIKey is ZKASOHYUNLIDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IN2O3/c1-15(2,3)21-14(19)18-8-5-11(6-9-18)20-12-4-7-17-13(16)10-12/h4,7,10-11H,5-6,8-9H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-iodo-4-pyridinyl)oxy]piperidine-1-carboxylate?
tert-butyl 4-[(2-iodo-4-pyridinyl)oxy]piperidine-1-carboxylate has a molecular weight of 404.25 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-iodo-4-pyridinyl)oxy]piperidine-1-carboxylate is sourced from PubChem (CID 89093683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).