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

C56H76F12N4O11 — CID 157323544

IUPACtert-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
SMILESCc1ccc(C=O)c(OCCCC(=O)OC(C)(C)C)c1.Cc1ccc(CN2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c(OCCCC(=O)OC(C)(C)C)c1.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCN2)CC1
InChIInChI=1S/C28H38F6N2O5.C16H22O4.C12H16F6N2O2/c1-19-8-9-20(21(17-19)39-16-5-7-22(37)41-25(2,3)4)18-36-13-6-10-26(36)11-14-35(15-12-26)24(38)40-23(27(29,30)31)28(32,33)34;1-12-7-8-13(11-17)14(10-12)19-9-5-6-15(18)20-16(2,3)4;13-11(14,15)8(12(16,17)18)22-9(21)20-6-3-10(4-7-20)2-1-5-19-10/h8-9,17,23H,5-7,10-16,18H2,1-4H3;7-8,10-11H,5-6,9H2,1-4H3;8,19H,1-7H2
InChIKeyBELKXTJXIKESIQ-UHFFFAOYSA-N
MW1209.22 g/mol
LogP12.70
Rot. Bonds15

About 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

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 (PubChem CID 157323544) has the molecular formula C56H76F12N4O11 and a molecular weight of 1209.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID157323544
Molecular FormulaC56H76F12N4O11
Molecular Weight1209.22 g/mol
Exact Mass1208.53
IUPAC Nametert-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
SMILESCc1ccc(C=O)c(OCCCC(=O)OC(C)(C)C)c1.Cc1ccc(CN2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c(OCCCC(=O)OC(C)(C)C)c1.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCN2)CC1
InChIInChI=1S/C28H38F6N2O5.C16H22O4.C12H16F6N2O2/c1-19-8-9-20(21(17-19)39-16-5-7-22(37)41-25(2,3)4)18-36-13-6-10-26(36)11-14-35(15-12-26)24(38)40-23(27(29,30)31)28(32,33)34;1-12-7-8-13(11-17)14(10-12)19-9-5-6-15(18)20-16(2,3)4;13-11(14,15)8(12(16,17)18)22-9(21)20-6-3-10(4-7-20)2-1-5-19-10/h8-9,17,23H,5-7,10-16,18H2,1-4H3;7-8,10-11H,5-6,9H2,1-4H3;8,19H,1-7H2
InChIKeyBELKXTJXIKESIQ-UHFFFAOYSA-N
XLogP12.70
TPSA162.48 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001209.22
LogP ≤ 512.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

tert-butyl 2-[4-(2-formyl-5-methylphenyl)piperazin-1-yl]acetate;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-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 160713705
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
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-(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-[[5-chloro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 134524425
3-[3-chloro-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;(2S)-2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;3-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;1,1,1-trifluoropropan-2-yl 1-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 164969376
2-[5-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid
CID 152971278
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
tert-butyl 2-[4-(2-formyl-5-methylphenyl)piperidin-1-yl]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]phenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate
CID 160539998
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-[[4-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 142755165
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C=O)c(OCCCC(=O)OC(C)(C)C)c1.Cc1ccc(CN2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c(OCCCC(=O)OC(C)(C)C)c1.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCN2)CC1.
What is the InChIKey of 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?
The InChIKey is BELKXTJXIKESIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F6N2O5.C16H22O4.C12H16F6N2O2/c1-19-8-9-20(21(17-19)39-16-5-7-22(37)41-25(2,3)4)18-36-13-6-10-26(36)11-14-35(15-12-26)24(38)40-23(27(29,30)31)28(32,33)34;1-12-7-8-13(11-17)14(10-12)19-9-5-6-15(18)20-16(2,3)4;13-11(14,15)8(12(16,17)18)22-9(21)20-6-3-10(4-7-20)2-1-5-19-10/h8-9,17,23H,5-7,10-16,18H2,1-4H3;7-8,10-11H,5-6,9H2,1-4H3;8,19H,1-7H2.
What are the key properties of 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?
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 has a molecular weight of 1209.22 g/mol, XLogP of 12.70, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157323544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).