tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate

C23H35FN4O4 — CID 146530541

About tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 146530541) has the molecular formula C23H35FN4O4 and a molecular weight of 450.56 g/mol. Its IUPAC name is tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 146530541
• Molecular Formula: C23H35FN4O4
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.26
• IUPAC Name: tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: CC(C)C(=O)NNC(=O)C(c1ccc(F)cc1)N1C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]1C
• InChI: InChI=1S/C23H35FN4O4/c1-14(2)20(29)25-26-21(30)19(17-8-10-18(24)11-9-17)27-12-16(4)28(13-15(27)3)22(31)32-23(5,6)7/h8-11,14-16,19H,12-13H2,1-7H3,(H,25,29)(H,26,30)/t15-,16+,19?/m1/s1
• InChIKey: IUAMTTUWSWYMOB-IEAUQHRDSA-N
• XLogP: 3.00
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate (CID 146530541) is tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate is CC(C)C(=O)NNC(=O)C(c1ccc(F)cc1)N1C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]1C.

What is the InChIKey of tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is IUAMTTUWSWYMOB-IEAUQHRDSA-N. The full InChI is InChI=1S/C23H35FN4O4/c1-14(2)20(29)25-26-21(30)19(17-8-10-18(24)11-9-17)27-12-16(4)28(13-15(27)3)22(31)32-23(5,6)7/h8-11,14-16,19H,12-13H2,1-7H3,(H,25,29)(H,26,30)/t15-,16+,19?/m1/s1.

What are the key properties of tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?

tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 450.56 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5R)-4-[1-(4-fluorophenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 146530541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).