tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate

C17H23BrN2O3 — CID 170784887

IUPACtert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(Cn3ccc(Br)cc3=O)C2)C1
InChIInChI=1S/C17H23BrN2O3/c1-16(2,3)23-15(22)20-10-17(11-20)7-12(8-17)9-19-5-4-13(18)6-14(19)21/h4-6,12H,7-11H2,1-3H3
InChIKeyJTOVNZLDNWTFPO-UHFFFAOYSA-N
MW383.29 g/mol
LogP3.26
Rot. Bonds2

About tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 170784887) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID170784887
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Nametert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(Cn3ccc(Br)cc3=O)C2)C1
InChIInChI=1S/C17H23BrN2O3/c1-16(2,3)23-15(22)20-10-17(11-20)7-12(8-17)9-19-5-4-13(18)6-14(19)21/h4-6,12H,7-11H2,1-3H3
InChIKeyJTOVNZLDNWTFPO-UHFFFAOYSA-N
XLogP3.26
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170784728
tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 155752054
tert-butyl 4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]piperidine-1-carboxylate
CID 165142044
tert-butyl 6-(3-bromophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 170087679
tert-butyl 9-(4-bromo-2,6-dimethylphenyl)-8,10-dioxo-2-azadispiro[3.1.56.14]dodecane-2-carboxylate
CID 155591901
tert-butyl 7-(bromomethyl)-2-azaspiro[3.5]nonane-2-carboxylate
CID 163218590
tert-butyl 6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170321951
tert-butyl 6-[(4-methylsulfonylpyrazol-1-yl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104337
tert-butyl (4R)-3,3-dimethyl-4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]piperidine-1-carboxylate
CID 167460415
tert-butyl 6-[[4-(2,2,2-trifluoroethyl)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170784839
tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 126709894
tert-butyl 6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163275541

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 170784887) is tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(Cn3ccc(Br)cc3=O)C2)C1.
What is the InChIKey of tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is JTOVNZLDNWTFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O3/c1-16(2,3)23-15(22)20-10-17(11-20)7-12(8-17)9-19-5-4-13(18)6-14(19)21/h4-6,12H,7-11H2,1-3H3.
What are the key properties of tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 383.29 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 170784887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).