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

C17H21BrN2O3 — CID 170784728

IUPACtert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(=Cn3ccc(Br)cc3=O)C2)C1
InChIInChI=1S/C17H21BrN2O3/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/h4-6,9H,7-8,10-11H2,1-3H3
InChIKeyMFUSHHUGCQHFOH-UHFFFAOYSA-N
MW381.27 g/mol
LogP3.48
Rot. Bonds1

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

tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methylidene]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 170784728) has the molecular formula C17H21BrN2O3 and a molecular weight of 381.27 g/mol. Its IUPAC name is tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methylidene]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID170784728
Molecular FormulaC17H21BrN2O3
Molecular Weight381.27 g/mol
Exact Mass380.07
IUPAC Nametert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(=Cn3ccc(Br)cc3=O)C2)C1
InChIInChI=1S/C17H21BrN2O3/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/h4-6,9H,7-8,10-11H2,1-3H3
InChIKeyMFUSHHUGCQHFOH-UHFFFAOYSA-N
XLogP3.48
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170784887
tert-butyl 6-(2-oxopropylidene)-2-azaspiro[3.3]heptane-2-carboxylate
CID 155591898
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 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate;spiro[3.3]heptan-2-one;2,2,2-trifluoroacetaldehyde
CID 165071041
tert-butyl 6-(dimethylhydrazinylidene)-2-azaspiro[3.3]heptane-2-carboxylate
CID 168975531
1-O'-tert-butyl 1-O-methyl 6-bromo-1-methylspiro[3H-indene-2,3'-azetidine]-1,1'-dicarboxylate
CID 58198070
CID 154671989
CID 154671989
tert-butyl 7-(4-bromo-2,6-dimethylphenyl)-6,8-dioxo-2-azaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-(2,6-dimethyl-4-prop-1-ynylphenyl)-6,8-dioxo-2-azaspiro[3.5]nonane-2-carboxylate
CID 163672933
tert-butyl 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 144686266
tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 22626861
tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;ethane
CID 168901437

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methylidene]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methylidene]-2-azaspiro[3.3]heptane-2-carboxylate (CID 170784728) is tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methylidene]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methylidene]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methylidene]-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)methylidene]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is MFUSHHUGCQHFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3/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/h4-6,9H,7-8,10-11H2,1-3H3.
What are the key properties of tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methylidene]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methylidene]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 381.27 g/mol, XLogP of 3.48, 1 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)methylidene]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 170784728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).