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

C43H61Br2N3O7 — CID 158585256

IUPAC2-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
SMILESCC(C)(C)OC(=O)N1CCC2(CCCC2)CC1.Cc1ccc(C(=O)N2CCCC23CCN(C(=O)OC(C)(C)C)CC3)c(Br)c1.Cc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C21H29BrN2O3.C14H25NO2.C8H7BrO2/c1-15-6-7-16(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;1-13(2,3)17-12(16)15-10-8-14(9-11-15)6-4-5-7-14;1-5-2-3-6(8(10)11)7(9)4-5/h6-7,14H,5,8-13H2,1-4H3;4-11H2,1-3H3;2-4H,1H3,(H,10,11)
InChIKeyHTTCAPPTKDHMTQ-UHFFFAOYSA-N
MW891.78 g/mol
LogP10.80
Rot. Bonds2

About 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

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 (PubChem CID 158585256) has the molecular formula C43H61Br2N3O7 and a molecular weight of 891.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158585256
Molecular FormulaC43H61Br2N3O7
Molecular Weight891.78 g/mol
Exact Mass889.29
IUPAC Name2-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
SMILESCC(C)(C)OC(=O)N1CCC2(CCCC2)CC1.Cc1ccc(C(=O)N2CCCC23CCN(C(=O)OC(C)(C)C)CC3)c(Br)c1.Cc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C21H29BrN2O3.C14H25NO2.C8H7BrO2/c1-15-6-7-16(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;1-13(2,3)17-12(16)15-10-8-14(9-11-15)6-4-5-7-14;1-5-2-3-6(8(10)11)7(9)4-5/h6-7,14H,5,8-13H2,1-4H3;4-11H2,1-3H3;2-4H,1H3,(H,10,11)
InChIKeyHTTCAPPTKDHMTQ-UHFFFAOYSA-N
XLogP10.80
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.78
LogP ≤ 510.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
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
2-bromo-4-methylbenzoic acid;ethane
CID 143170535
(2-bromo-4-methylphenyl)-(2,8-diazaspiro[5.5]undecan-2-yl)methanone
CID 102849898
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-1,8-diazaspiro[4.5]decan-1-yl]pyrimidine-5-carboxylic acid
CID 121403577
3-azaspiro[5.5]undecan-3-yl-(2-bromo-4-chlorophenyl)methanone
CID 107988255

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC2(CCCC2)CC1.Cc1ccc(C(=O)N2CCCC23CCN(C(=O)OC(C)(C)C)CC3)c(Br)c1.Cc1ccc(C(=O)O)c(Br)c1.
What is the InChIKey of 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?
The InChIKey is HTTCAPPTKDHMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN2O3.C14H25NO2.C8H7BrO2/c1-15-6-7-16(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;1-13(2,3)17-12(16)15-10-8-14(9-11-15)6-4-5-7-14;1-5-2-3-6(8(10)11)7(9)4-5/h6-7,14H,5,8-13H2,1-4H3;4-11H2,1-3H3;2-4H,1H3,(H,10,11).
What are the key properties of 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?
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 has a molecular weight of 891.78 g/mol, XLogP of 10.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158585256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).