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

C45H55BrN2O8 — CID 163672933

IUPACtert-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
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CC2=O)CN(C(=O)OC(C)(C)C)C3)c(C)c1.Cc1cc(Br)cc(C)c1C1C(=O)CC2(CC1=O)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C24H29NO4.C21H26BrNO4/c1-7-8-17-9-15(2)20(16(3)10-17)21-18(26)11-24(12-19(21)27)13-25(14-24)22(28)29-23(4,5)6;1-12-6-14(22)7-13(2)17(12)18-15(24)8-21(9-16(18)25)10-23(11-21)19(26)27-20(3,4)5/h9-10,21H,11-14H2,1-6H3;6-7,18H,8-11H2,1-5H3
InChIKeyJEDQPDWEHMHUFS-UHFFFAOYSA-N
MW831.84 g/mol
LogP8.25
Rot. Bonds2

About 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

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 (PubChem CID 163672933) has the molecular formula C45H55BrN2O8 and a molecular weight of 831.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID163672933
Molecular FormulaC45H55BrN2O8
Molecular Weight831.84 g/mol
Exact Mass830.31
IUPAC Nametert-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
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CC2=O)CN(C(=O)OC(C)(C)C)C3)c(C)c1.Cc1cc(Br)cc(C)c1C1C(=O)CC2(CC1=O)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C24H29NO4.C21H26BrNO4/c1-7-8-17-9-15(2)20(16(3)10-17)21-18(26)11-24(12-19(21)27)13-25(14-24)22(28)29-23(4,5)6;1-12-6-14(22)7-13(2)17(12)18-15(24)8-21(9-16(18)25)10-23(11-21)19(26)27-20(3,4)5/h9-10,21H,11-14H2,1-6H3;6-7,18H,8-11H2,1-5H3
InChIKeyJEDQPDWEHMHUFS-UHFFFAOYSA-N
XLogP8.25
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.84
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl 9-(4-bromo-2,6-dimethylphenyl)-8,10-dioxo-2-azadispiro[3.1.56.14]dodecane-2-carboxylate
CID 155591901
7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-(3,3,3-trifluoropropanoyl)-2-azaspiro[3.5]nonane-6,8-dione
CID 162502285
ethyl 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetate
CID 154680016
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-hydroxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 154685140
N-acetyl-2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetamide
CID 154680031
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-methylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione
CID 154679959
N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2-methoxyacetamide
CID 155592151
9-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-9,10-diazaspiro[5.6]dodecane-2,4-dione
CID 155577264
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridine-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139478002
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-pyridin-2-yloxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139477270
5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione
CID 155591938
3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139477626

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#Cc1cc(C)c(C2C(=O)CC3(CC2=O)CN(C(=O)OC(C)(C)C)C3)c(C)c1.Cc1cc(Br)cc(C)c1C1C(=O)CC2(CC1=O)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 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?
The InChIKey is JEDQPDWEHMHUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4.C21H26BrNO4/c1-7-8-17-9-15(2)20(16(3)10-17)21-18(26)11-24(12-19(21)27)13-25(14-24)22(28)29-23(4,5)6;1-12-6-14(22)7-13(2)17(12)18-15(24)8-21(9-16(18)25)10-23(11-21)19(26)27-20(3,4)5/h9-10,21H,11-14H2,1-6H3;6-7,18H,8-11H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 831.84 g/mol, XLogP of 8.25, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163672933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).