tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;2-nitro-4-(trifluoromethyl)benzaldehyde

C42H56F6N6O9 — CID 159766350

IUPACtert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;2-nitro-4-(trifluoromethyl)benzaldehyde
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN2)CC1.CC(C)(C)OC(=O)N1CCC2(CCCN2Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.O=Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C21H28F3N3O4.C13H24N2O2.C8H4F3NO3/c1-19(2,3)31-18(28)25-11-8-20(9-12-25)7-4-10-26(20)14-15-5-6-16(21(22,23)24)13-17(15)27(29)30;1-12(2,3)17-11(16)15-9-6-13(7-10-15)5-4-8-14-13;9-8(10,11)6-2-1-5(4-13)7(3-6)12(14)15/h5-6,13H,4,7-12,14H2,1-3H3;14H,4-10H2,1-3H3;1-4H
InChIKeyNFNYVKUQWFTDDP-UHFFFAOYSA-N
MW902.93 g/mol
LogP9.54
Rot. Bonds5

About tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;2-nitro-4-(trifluoromethyl)benzaldehyde

tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;2-nitro-4-(trifluoromethyl)benzaldehyde (PubChem CID 159766350) has the molecular formula C42H56F6N6O9 and a molecular weight of 902.93 g/mol. Its IUPAC name is tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;2-nitro-4-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Nametert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;2-nitro-4-(trifluoromethyl)benzaldehyde
PubChem CID159766350
Molecular FormulaC42H56F6N6O9
Molecular Weight902.93 g/mol
Exact Mass902.40
IUPAC Nametert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;2-nitro-4-(trifluoromethyl)benzaldehyde
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN2)CC1.CC(C)(C)OC(=O)N1CCC2(CCCN2Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.O=Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C21H28F3N3O4.C13H24N2O2.C8H4F3NO3/c1-19(2,3)31-18(28)25-11-8-20(9-12-25)7-4-10-26(20)14-15-5-6-16(21(22,23)24)13-17(15)27(29)30;1-12(2,3)17-11(16)15-9-6-13(7-10-15)5-4-8-14-13;9-8(10,11)6-2-1-5(4-13)7(3-6)12(14)15/h5-6,13H,4,7-12,14H2,1-3H3;14H,4-10H2,1-3H3;1-4H
InChIKeyNFNYVKUQWFTDDP-UHFFFAOYSA-N
XLogP9.54
TPSA177.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.93
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-formyl-5-methylphenoxy)butanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 1,8-diazaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[4-methyl-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 157323544
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 pyrrolidine-1-carboxylate;2-nitro-4-(trifluoromethyl)phenol
CID 145268921
tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate
CID 25212666
tert-butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 159166106
2-methylpropyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 153410809
tert-butyl 4-(5-chloro-2-formylphenyl)piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;methane
CID 158658975
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-hydroxyethylamino)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 155120501
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(4,4-dihydroxy-3,3-dimethylbut-1-ynyl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 155018004
tert-butyl 1-[[3-(4-formyloxycyclohexyl)oxy-5-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;[4-[3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-methylphenoxy]cyclohexyl] formate;hydrochloride
CID 160614534
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-formyloxymorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 155921900
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-methylmorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 145401336

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;2-nitro-4-(trifluoromethyl)benzaldehyde?
The IUPAC name of tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;2-nitro-4-(trifluoromethyl)benzaldehyde (CID 159766350) is tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;2-nitro-4-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;2-nitro-4-(trifluoromethyl)benzaldehyde?
The canonical SMILES for tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;2-nitro-4-(trifluoromethyl)benzaldehyde is CC(C)(C)OC(=O)N1CCC2(CCCN2)CC1.CC(C)(C)OC(=O)N1CCC2(CCCN2Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.O=Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;2-nitro-4-(trifluoromethyl)benzaldehyde?
The InChIKey is NFNYVKUQWFTDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O4.C13H24N2O2.C8H4F3NO3/c1-19(2,3)31-18(28)25-11-8-20(9-12-25)7-4-10-26(20)14-15-5-6-16(21(22,23)24)13-17(15)27(29)30;1-12(2,3)17-11(16)15-9-6-13(7-10-15)5-4-8-14-13;9-8(10,11)6-2-1-5(4-13)7(3-6)12(14)15/h5-6,13H,4,7-12,14H2,1-3H3;14H,4-10H2,1-3H3;1-4H.
What are the key properties of tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;2-nitro-4-(trifluoromethyl)benzaldehyde?
tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;2-nitro-4-(trifluoromethyl)benzaldehyde has a molecular weight of 902.93 g/mol, XLogP of 9.54, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;2-nitro-4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 159766350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).