tert-butyl 4-[1-[[(4S)-1-[(2R)-3-cyclobutyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate

C37H51FN4O6 — CID 139347077

About tert-butyl 4-[1-[[(4S)-1-[(2R)-3-cyclobutyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[1-[[(4S)-1-[(2R)-3-cyclobutyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 139347077) has the molecular formula C37H51FN4O6 and a molecular weight of 666.84 g/mol. Its IUPAC name is tert-butyl 4-[1-[[(4S)-1-[(2R)-3-cyclobutyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[[(4S)-1-[(2R)-3-cyclobutyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate
• PubChem CID: 139347077
• Molecular Formula: C37H51FN4O6
• Molecular Weight: 666.84 g/mol
• Exact Mass: 666.38
• IUPAC Name: tert-butyl 4-[1-[[(4S)-1-[(2R)-3-cyclobutyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate
• SMILES: C[C@H](CC1CCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(-c3ccccc3F)cc2=O)C(C)(C)C1
• InChI: InChI=1S/C37H51FN4O6/c1-25(20-26-10-9-11-26)32(44)41-15-14-37(47,36(5,6)23-41)24-42-22-29(28(21-31(42)43)27-12-7-8-13-30(27)38)33(45)39-16-18-40(19-17-39)34(46)48-35(2,3)4/h7-8,12-13,21-22,25-26,47H,9-11,14-20,23-24H2,1-6H3/t25-,37-/m1/s1
• InChIKey: ZEYFYAMHGCCYQL-TWEZTRHFSA-N
• XLogP: 5.16
• TPSA: 112.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.84
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[[(4S)-1-[(2R)-3-cyclobutyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[[(4S)-1-[(2R)-3-cyclobutyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate (CID 139347077) is tert-butyl 4-[1-[[(4S)-1-[(2R)-3-cyclobutyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[[(4S)-1-[(2R)-3-cyclobutyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[[(4S)-1-[(2R)-3-cyclobutyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate is C[C@H](CC1CCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(-c3ccccc3F)cc2=O)C(C)(C)C1.

What is the InChIKey of tert-butyl 4-[1-[[(4S)-1-[(2R)-3-cyclobutyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate?

The InChIKey is ZEYFYAMHGCCYQL-TWEZTRHFSA-N. The full InChI is InChI=1S/C37H51FN4O6/c1-25(20-26-10-9-11-26)32(44)41-15-14-37(47,36(5,6)23-41)24-42-22-29(28(21-31(42)43)27-12-7-8-13-30(27)38)33(45)39-16-18-40(19-17-39)34(46)48-35(2,3)4/h7-8,12-13,21-22,25-26,47H,9-11,14-20,23-24H2,1-6H3/t25-,37-/m1/s1.

What are the key properties of tert-butyl 4-[1-[[(4S)-1-[(2R)-3-cyclobutyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate?

tert-butyl 4-[1-[[(4S)-1-[(2R)-3-cyclobutyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 666.84 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[[(4S)-1-[(2R)-3-cyclobutyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 139347077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).