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

C61H85F12N7O9 — CID 160713705

About 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

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 (PubChem CID 160713705) has the molecular formula C61H85F12N7O9 and a molecular weight of 1288.37 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160713705
• Molecular Formula: C61H85F12N7O9
• Molecular Weight: 1288.37 g/mol
• Exact Mass: 1287.62
• IUPAC Name: 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
• SMILES: Cc1ccc(C=O)c(N2CCN(CC(=O)OC(C)(C)C)CC2)c1.Cc1ccc(CN2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c(N2CCN(CC(=O)OC(C)(C)C)CC2)c1.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCC2)CC1
• InChI: InChI=1S/C30H42F6N4O4.C18H26N2O3.C13H17F6NO2/c1-21-6-7-22(23(18-21)38-16-14-37(15-17-38)20-24(41)44-27(2,3)4)19-40-11-5-8-28(40)9-12-39(13-10-28)26(42)43-25(29(31,32)33)30(34,35)36;1-14-5-6-15(13-21)16(11-14)20-9-7-19(8-10-20)12-17(22)23-18(2,3)4;14-12(15,16)9(13(17,18)19)22-10(21)20-7-5-11(6-8-20)3-1-2-4-11/h6-7,18,25H,5,8-17,19-20H2,1-4H3;5-6,11,13H,7-10,12H2,1-4H3;9H,1-8H2
• InChIKey: RSEOWWALFOEOEJ-UHFFFAOYSA-N
• XLogP: 12.06
• TPSA: 144.95 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1288.37
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(C=O)c(N2CCN(CC(=O)OC(C)(C)C)CC2)c1.Cc1ccc(CN2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c(N2CCN(CC(=O)OC(C)(C)C)CC2)c1.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCC2)CC1.

What is the InChIKey of 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?

The InChIKey is RSEOWWALFOEOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F6N4O4.C18H26N2O3.C13H17F6NO2/c1-21-6-7-22(23(18-21)38-16-14-37(15-17-38)20-24(41)44-27(2,3)4)19-40-11-5-8-28(40)9-12-39(13-10-28)26(42)43-25(29(31,32)33)30(34,35)36;1-14-5-6-15(13-21)16(11-14)20-9-7-19(8-10-20)12-17(22)23-18(2,3)4;14-12(15,16)9(13(17,18)19)22-10(21)20-7-5-11(6-8-20)3-1-2-4-11/h6-7,18,25H,5,8-17,19-20H2,1-4H3;5-6,11,13H,7-10,12H2,1-4H3;9H,1-8H2.

What are the key properties of 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?

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 has a molecular weight of 1288.37 g/mol, XLogP of 12.06, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 160713705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).