tert-butyl 9-(4-bromo-2,6-dimethylphenyl)-8,10-dioxo-2-azadispiro[3.1.56.14]dodecane-2-carboxylate

C24H30BrNO4 — CID 155591901

IUPACtert-butyl 9-(4-bromo-2,6-dimethylphenyl)-8,10-dioxo-2-azadispiro[3.1.56.14]dodecane-2-carboxylate
SMILESCc1cc(Br)cc(C)c1C1C(=O)CC2(CC1=O)CC1(CN(C(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C24H30BrNO4/c1-14-6-16(25)7-15(2)19(14)20-17(27)8-23(9-18(20)28)10-24(11-23)12-26(13-24)21(29)30-22(3,4)5/h6-7,20H,8-13H2,1-5H3
InChIKeyNPOFGOYCSBFEAJ-UHFFFAOYSA-N
MW476.41 g/mol
LogP5.10
Rot. Bonds1

About tert-butyl 9-(4-bromo-2,6-dimethylphenyl)-8,10-dioxo-2-azadispiro[3.1.56.14]dodecane-2-carboxylate

tert-butyl 9-(4-bromo-2,6-dimethylphenyl)-8,10-dioxo-2-azadispiro[3.1.56.14]dodecane-2-carboxylate (PubChem CID 155591901) has the molecular formula C24H30BrNO4 and a molecular weight of 476.41 g/mol. Its IUPAC name is tert-butyl 9-(4-bromo-2,6-dimethylphenyl)-8,10-dioxo-2-azadispiro[3.1.56.14]dodecane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(4-bromo-2,6-dimethylphenyl)-8,10-dioxo-2-azadispiro[3.1.56.14]dodecane-2-carboxylate
PubChem CID155591901
Molecular FormulaC24H30BrNO4
Molecular Weight476.41 g/mol
Exact Mass475.14
IUPAC Nametert-butyl 9-(4-bromo-2,6-dimethylphenyl)-8,10-dioxo-2-azadispiro[3.1.56.14]dodecane-2-carboxylate
SMILESCc1cc(Br)cc(C)c1C1C(=O)CC2(CC1=O)CC1(CN(C(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C24H30BrNO4/c1-14-6-16(25)7-15(2)19(14)20-17(27)8-23(9-18(20)28)10-24(11-23)12-26(13-24)21(29)30-22(3,4)5/h6-7,20H,8-13H2,1-5H3
InChIKeyNPOFGOYCSBFEAJ-UHFFFAOYSA-N
XLogP5.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.41
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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-[(4-bromo-2-oxo-1-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170784887
tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170784728
tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate
CID 63449195
tert-butyl 2-methoxy-8-azadispiro[3.1.36.14]decane-8-carboxylate
CID 167742184
tert-butyl 6-oxo-7-prop-2-enyl-2-azaspiro[3.4]octane-2-carboxylate
CID 146276977
tert-butyl 6-(3-bromophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 170087679
tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate
CID 118053135
tert-butyl 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 144686266
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;ethane
CID 168901437
tert-butyl 7-oxo-5-azaspiro[2.5]octane-5-carboxylate
CID 131407351

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(4-bromo-2,6-dimethylphenyl)-8,10-dioxo-2-azadispiro[3.1.56.14]dodecane-2-carboxylate?
The IUPAC name of tert-butyl 9-(4-bromo-2,6-dimethylphenyl)-8,10-dioxo-2-azadispiro[3.1.56.14]dodecane-2-carboxylate (CID 155591901) is tert-butyl 9-(4-bromo-2,6-dimethylphenyl)-8,10-dioxo-2-azadispiro[3.1.56.14]dodecane-2-carboxylate.
What is the SMILES notation for tert-butyl 9-(4-bromo-2,6-dimethylphenyl)-8,10-dioxo-2-azadispiro[3.1.56.14]dodecane-2-carboxylate?
The canonical SMILES for tert-butyl 9-(4-bromo-2,6-dimethylphenyl)-8,10-dioxo-2-azadispiro[3.1.56.14]dodecane-2-carboxylate is Cc1cc(Br)cc(C)c1C1C(=O)CC2(CC1=O)CC1(CN(C(=O)OC(C)(C)C)C1)C2.
What is the InChIKey of tert-butyl 9-(4-bromo-2,6-dimethylphenyl)-8,10-dioxo-2-azadispiro[3.1.56.14]dodecane-2-carboxylate?
The InChIKey is NPOFGOYCSBFEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrNO4/c1-14-6-16(25)7-15(2)19(14)20-17(27)8-23(9-18(20)28)10-24(11-23)12-26(13-24)21(29)30-22(3,4)5/h6-7,20H,8-13H2,1-5H3.
What are the key properties of tert-butyl 9-(4-bromo-2,6-dimethylphenyl)-8,10-dioxo-2-azadispiro[3.1.56.14]dodecane-2-carboxylate?
tert-butyl 9-(4-bromo-2,6-dimethylphenyl)-8,10-dioxo-2-azadispiro[3.1.56.14]dodecane-2-carboxylate has a molecular weight of 476.41 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(4-bromo-2,6-dimethylphenyl)-8,10-dioxo-2-azadispiro[3.1.56.14]dodecane-2-carboxylate is sourced from PubChem (CID 155591901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).