tert-butyl 1-(2-bromo-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(2-formyl-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate

C43H59BrN4O7 — CID 161311126

IUPACtert-butyl 1-(2-bromo-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(2-formyl-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCc1ccc(C(=O)N2CCCC23CCN(C(=O)OC(C)(C)C)CC3)c(Br)c1.Cc1ccc(C(=O)N2CCCC23CCN(C(=O)OC(C)(C)C)CC3)c(C=O)c1
InChIInChI=1S/C22H30N2O4.C21H29BrN2O3/c1-16-6-7-18(17(14-16)15-25)19(26)24-11-5-8-22(24)9-12-23(13-10-22)20(27)28-21(2,3)4;1-15-6-7-16(17(22)14-15)18(25)24-11-5-8-21(24)9-12-23(13-10-21)19(26)27-20(2,3)4/h6-7,14-15H,5,8-13H2,1-4H3;6-7,14H,5,8-13H2,1-4H3
InChIKeyVIXBNGXFAVCIIO-UHFFFAOYSA-N
MW823.87 g/mol
LogP8.58
Rot. Bonds3

About tert-butyl 1-(2-bromo-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(2-formyl-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 1-(2-bromo-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(2-formyl-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 161311126) has the molecular formula C43H59BrN4O7 and a molecular weight of 823.87 g/mol. Its IUPAC name is tert-butyl 1-(2-bromo-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(2-formyl-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-bromo-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(2-formyl-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID161311126
Molecular FormulaC43H59BrN4O7
Molecular Weight823.87 g/mol
Exact Mass822.36
IUPAC Nametert-butyl 1-(2-bromo-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(2-formyl-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCc1ccc(C(=O)N2CCCC23CCN(C(=O)OC(C)(C)C)CC3)c(Br)c1.Cc1ccc(C(=O)N2CCCC23CCN(C(=O)OC(C)(C)C)CC3)c(C=O)c1
InChIInChI=1S/C22H30N2O4.C21H29BrN2O3/c1-16-6-7-18(17(14-16)15-25)19(26)24-11-5-8-22(24)9-12-23(13-10-22)20(27)28-21(2,3)4;1-15-6-7-16(17(22)14-15)18(25)24-11-5-8-21(24)9-12-23(13-10-21)19(26)27-20(2,3)4/h6-7,14-15H,5,8-13H2,1-4H3;6-7,14H,5,8-13H2,1-4H3
InChIKeyVIXBNGXFAVCIIO-UHFFFAOYSA-N
XLogP8.58
TPSA116.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.87
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 1-(2-bromo-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(2-formyl-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

2-bromo-4-methylbenzoic acid;tert-butyl 8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(2-bromo-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 158585256
tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate
CID 168509836
tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 168509848
tert-butyl 8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[2-(1-methoxycarbonylcyclopropyl)oxy-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;methyl 1-(2-formyl-5-methylphenoxy)cyclopropane-1-carboxylate
CID 164989637
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate
CID 130199926
tert-butyl 4-(2-fluoro-5-methylbenzoyl)-4-hydroxypiperidine-1-carboxylate
CID 91474985
tert-butyl 4-(5-bromo-4-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678188
tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 18379530
tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 59152078
2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-1,8-diazaspiro[4.5]decan-1-yl]pyrimidine-5-carboxylic acid
CID 121403577
tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate
CID 171508754

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-bromo-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(2-formyl-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 1-(2-bromo-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(2-formyl-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 161311126) is tert-butyl 1-(2-bromo-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(2-formyl-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-bromo-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(2-formyl-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 1-(2-bromo-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(2-formyl-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate is Cc1ccc(C(=O)N2CCCC23CCN(C(=O)OC(C)(C)C)CC3)c(Br)c1.Cc1ccc(C(=O)N2CCCC23CCN(C(=O)OC(C)(C)C)CC3)c(C=O)c1.
What is the InChIKey of tert-butyl 1-(2-bromo-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(2-formyl-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is VIXBNGXFAVCIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4.C21H29BrN2O3/c1-16-6-7-18(17(14-16)15-25)19(26)24-11-5-8-22(24)9-12-23(13-10-22)20(27)28-21(2,3)4;1-15-6-7-16(17(22)14-15)18(25)24-11-5-8-21(24)9-12-23(13-10-21)19(26)27-20(2,3)4/h6-7,14-15H,5,8-13H2,1-4H3;6-7,14H,5,8-13H2,1-4H3.
What are the key properties of tert-butyl 1-(2-bromo-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(2-formyl-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 1-(2-bromo-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(2-formyl-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 823.87 g/mol, XLogP of 8.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-bromo-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(2-formyl-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 161311126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).