tert-butyl 4-(6-bromo-4-oxo-1H-pyridin-2-yl)piperidine-1-carboxylate

C15H21BrN2O3 — CID 87823050

IUPACtert-butyl 4-(6-bromo-4-oxo-1H-pyridin-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)cc(Br)[nH]2)CC1
InChIInChI=1S/C15H21BrN2O3/c1-15(2,3)21-14(20)18-6-4-10(5-7-18)12-8-11(19)9-13(16)17-12/h8-10H,4-7H2,1-3H3,(H,17,19)
InChIKeySPSOAYTVCXKYDZ-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.25
Rot. Bonds1

About tert-butyl 4-(6-bromo-4-oxo-1H-pyridin-2-yl)piperidine-1-carboxylate

tert-butyl 4-(6-bromo-4-oxo-1H-pyridin-2-yl)piperidine-1-carboxylate (PubChem CID 87823050) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-4-oxo-1H-pyridin-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-bromo-4-oxo-1H-pyridin-2-yl)piperidine-1-carboxylate
PubChem CID87823050
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Nametert-butyl 4-(6-bromo-4-oxo-1H-pyridin-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)cc(Br)[nH]2)CC1
InChIInChI=1S/C15H21BrN2O3/c1-15(2,3)21-14(20)18-6-4-10(5-7-18)12-8-11(19)9-13(16)17-12/h8-10H,4-7H2,1-3H3,(H,17,19)
InChIKeySPSOAYTVCXKYDZ-UHFFFAOYSA-N
XLogP3.25
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(6-bromo-4-oxo-1H-pyridin-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-bromo-4-oxo-1H-pyridin-2-yl)piperidine-1-carboxylate (CID 87823050) is tert-butyl 4-(6-bromo-4-oxo-1H-pyridin-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-bromo-4-oxo-1H-pyridin-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-bromo-4-oxo-1H-pyridin-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)cc(Br)[nH]2)CC1.
What is the InChIKey of tert-butyl 4-(6-bromo-4-oxo-1H-pyridin-2-yl)piperidine-1-carboxylate?
The InChIKey is SPSOAYTVCXKYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-15(2,3)21-14(20)18-6-4-10(5-7-18)12-8-11(19)9-13(16)17-12/h8-10H,4-7H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl 4-(6-bromo-4-oxo-1H-pyridin-2-yl)piperidine-1-carboxylate?
tert-butyl 4-(6-bromo-4-oxo-1H-pyridin-2-yl)piperidine-1-carboxylate has a molecular weight of 357.25 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-bromo-4-oxo-1H-pyridin-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 87823050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).