4-(methoxymethyl)-N,2,2-trimethylpyrrolidin-1-amine;1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate

C62H94F6N4O8 — CID 145268435

About 4-(methoxymethyl)-N,2,2-trimethylpyrrolidin-1-amine;1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate

4-(methoxymethyl)-N,2,2-trimethylpyrrolidin-1-amine;1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate (PubChem CID 145268435) has the molecular formula C62H94F6N4O8 and a molecular weight of 1137.44 g/mol. Its IUPAC name is 4-(methoxymethyl)-N,2,2-trimethylpyrrolidin-1-amine;1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 4-(methoxymethyl)-N,2,2-trimethylpyrrolidin-1-amine;1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate
• PubChem CID: 145268435
• Molecular Formula: C62H94F6N4O8
• Molecular Weight: 1137.44 g/mol
• Exact Mass: 1136.70
• IUPAC Name: 4-(methoxymethyl)-N,2,2-trimethylpyrrolidin-1-amine;1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate
• SMILES: CCC(C)CC1(C)C(C)(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)NC3(C)C)cc(C(c3cc(C=O)cc(C(=O)OCC4CC(C)(C)NC4(C)C)c3)(C(F)(F)F)C(F)(F)F)c2)C1(C)C.CNN1CC(COC)CC1(C)C
• InChI: InChI=1S/C53H74F6N2O7.C9H20N2O/c1-16-31(2)23-50(15)44(3,4)24-38(47(50,9)10)28-66-42(64)34-19-35(43(65)68-30-40-26-46(7,8)61-49(40,13)14)22-37(21-34)51(52(54,55)56,53(57,58)59)36-18-32(27-62)17-33(20-36)41(63)67-29-39-25-45(5,6)60-48(39,11)12;1-9(2)5-8(7-12-4)6-11(9)10-3/h17-22,27,31,38-40,60-61H,16,23-26,28-30H2,1-15H3;8,10H,5-7H2,1-4H3
• InChIKey: KBDOIHCCXKFKMZ-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 144.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.44
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 4-(methoxymethyl)-N,2,2-trimethylpyrrolidin-1-amine;1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate?

The IUPAC name of 4-(methoxymethyl)-N,2,2-trimethylpyrrolidin-1-amine;1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate (CID 145268435) is 4-(methoxymethyl)-N,2,2-trimethylpyrrolidin-1-amine;1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate.

What is the SMILES notation for 4-(methoxymethyl)-N,2,2-trimethylpyrrolidin-1-amine;1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate?

The canonical SMILES for 4-(methoxymethyl)-N,2,2-trimethylpyrrolidin-1-amine;1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate is CCC(C)CC1(C)C(C)(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)NC3(C)C)cc(C(c3cc(C=O)cc(C(=O)OCC4CC(C)(C)NC4(C)C)c3)(C(F)(F)F)C(F)(F)F)c2)C1(C)C.CNN1CC(COC)CC1(C)C.

What is the InChIKey of 4-(methoxymethyl)-N,2,2-trimethylpyrrolidin-1-amine;1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate?

The InChIKey is KBDOIHCCXKFKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H74F6N2O7.C9H20N2O/c1-16-31(2)23-50(15)44(3,4)24-38(47(50,9)10)28-66-42(64)34-19-35(43(65)68-30-40-26-46(7,8)61-49(40,13)14)22-37(21-34)51(52(54,55)56,53(57,58)59)36-18-32(27-62)17-33(20-36)41(63)67-29-39-25-45(5,6)60-48(39,11)12;1-9(2)5-8(7-12-4)6-11(9)10-3/h17-22,27,31,38-40,60-61H,16,23-26,28-30H2,1-15H3;8,10H,5-7H2,1-4H3.

What are the key properties of 4-(methoxymethyl)-N,2,2-trimethylpyrrolidin-1-amine;1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate?

4-(methoxymethyl)-N,2,2-trimethylpyrrolidin-1-amine;1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate has a molecular weight of 1137.44 g/mol, XLogP of 13.10, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(methoxymethyl)-N,2,2-trimethylpyrrolidin-1-amine;1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 145268435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).