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

C30H39FN2O5 — CID 134209811

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

ethyl 1-[[(4S)-1-[(2R)-3-cyclobutyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carboxylate (PubChem CID 134209811) has the molecular formula C30H39FN2O5 and a molecular weight of 526.65 g/mol. Its IUPAC name is ethyl 1-[[(4S)-1-[(2R)-3-cyclobutyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[(4S)-1-[(2R)-3-cyclobutyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carboxylate
• PubChem CID: 134209811
• Molecular Formula: C30H39FN2O5
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.28
• IUPAC Name: ethyl 1-[[(4S)-1-[(2R)-3-cyclobutyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carboxylate
• SMILES: CCOC(=O)c1cn(C[C@]2(O)CCN(C(=O)[C@H](C)CC3CCC3)CC2(C)C)c(=O)cc1-c1ccccc1F
• InChI: InChI=1S/C30H39FN2O5/c1-5-38-28(36)24-17-33(26(34)16-23(24)22-11-6-7-12-25(22)31)19-30(37)13-14-32(18-29(30,3)4)27(35)20(2)15-21-9-8-10-21/h6-7,11-12,16-17,20-21,37H,5,8-10,13-15,18-19H2,1-4H3/t20-,30-/m1/s1
• InChIKey: MBHDMHDIKRHIRD-PRAQEBQASA-N
• XLogP: 4.65
• TPSA: 88.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[[(4S)-1-[(2R)-3-cyclobutyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carboxylate (CID 134209811) is ethyl 1-[[(4S)-1-[(2R)-3-cyclobutyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carboxylate.

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

The canonical SMILES for ethyl 1-[[(4S)-1-[(2R)-3-cyclobutyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carboxylate is CCOC(=O)c1cn(C[C@]2(O)CCN(C(=O)[C@H](C)CC3CCC3)CC2(C)C)c(=O)cc1-c1ccccc1F.

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

The InChIKey is MBHDMHDIKRHIRD-PRAQEBQASA-N. The full InChI is InChI=1S/C30H39FN2O5/c1-5-38-28(36)24-17-33(26(34)16-23(24)22-11-6-7-12-25(22)31)19-30(37)13-14-32(18-29(30,3)4)27(35)20(2)15-21-9-8-10-21/h6-7,11-12,16-17,20-21,37H,5,8-10,13-15,18-19H2,1-4H3/t20-,30-/m1/s1.

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

ethyl 1-[[(4S)-1-[(2R)-3-cyclobutyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carboxylate has a molecular weight of 526.65 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[(4S)-1-[(2R)-3-cyclobutyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 134209811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).