tert-butyl 4-[(2-bromo-4-pyridinyl)methoxy]piperidine-1-carboxylate

C16H23BrN2O3 — CID 71629941

IUPACtert-butyl 4-[(2-bromo-4-pyridinyl)methoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2ccnc(Br)c2)CC1
InChIInChI=1S/C16H23BrN2O3/c1-16(2,3)22-15(20)19-8-5-13(6-9-19)21-11-12-4-7-18-14(17)10-12/h4,7,10,13H,5-6,8-9,11H2,1-3H3
InChIKeyZSVRZWPGJUNUHE-UHFFFAOYSA-N
MW371.28 g/mol
LogP3.76
Rot. Bonds3

About tert-butyl 4-[(2-bromo-4-pyridinyl)methoxy]piperidine-1-carboxylate

tert-butyl 4-[(2-bromo-4-pyridinyl)methoxy]piperidine-1-carboxylate (PubChem CID 71629941) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is tert-butyl 4-[(2-bromo-4-pyridinyl)methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-bromo-4-pyridinyl)methoxy]piperidine-1-carboxylate
PubChem CID71629941
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Nametert-butyl 4-[(2-bromo-4-pyridinyl)methoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2ccnc(Br)c2)CC1
InChIInChI=1S/C16H23BrN2O3/c1-16(2,3)22-15(20)19-8-5-13(6-9-19)21-11-12-4-7-18-14(17)10-12/h4,7,10,13H,5-6,8-9,11H2,1-3H3
InChIKeyZSVRZWPGJUNUHE-UHFFFAOYSA-N
XLogP3.76
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-bromo-4-pyridinyl)methoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-bromo-4-pyridinyl)methoxy]piperidine-1-carboxylate (CID 71629941) is tert-butyl 4-[(2-bromo-4-pyridinyl)methoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-bromo-4-pyridinyl)methoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-bromo-4-pyridinyl)methoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCc2ccnc(Br)c2)CC1.
What is the InChIKey of tert-butyl 4-[(2-bromo-4-pyridinyl)methoxy]piperidine-1-carboxylate?
The InChIKey is ZSVRZWPGJUNUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-16(2,3)22-15(20)19-8-5-13(6-9-19)21-11-12-4-7-18-14(17)10-12/h4,7,10,13H,5-6,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-bromo-4-pyridinyl)methoxy]piperidine-1-carboxylate?
tert-butyl 4-[(2-bromo-4-pyridinyl)methoxy]piperidine-1-carboxylate has a molecular weight of 371.28 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-bromo-4-pyridinyl)methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 71629941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).