tert-butyl (2S)-4-benzyl-2-[2-(dibenzylamino)-3-(3-fluoro-5-methylphenyl)propyl]-3-oxopiperazine-1-carboxylate

C40H46FN3O3 — CID 143002708

About tert-butyl (2S)-4-benzyl-2-[2-(dibenzylamino)-3-(3-fluoro-5-methylphenyl)propyl]-3-oxopiperazine-1-carboxylate

tert-butyl (2S)-4-benzyl-2-[2-(dibenzylamino)-3-(3-fluoro-5-methylphenyl)propyl]-3-oxopiperazine-1-carboxylate (PubChem CID 143002708) has the molecular formula C40H46FN3O3 and a molecular weight of 635.82 g/mol. Its IUPAC name is tert-butyl (2S)-4-benzyl-2-[2-(dibenzylamino)-3-(3-fluoro-5-methylphenyl)propyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-benzyl-2-[2-(dibenzylamino)-3-(3-fluoro-5-methylphenyl)propyl]-3-oxopiperazine-1-carboxylate
• PubChem CID: 143002708
• Molecular Formula: C40H46FN3O3
• Molecular Weight: 635.82 g/mol
• Exact Mass: 635.35
• IUPAC Name: tert-butyl (2S)-4-benzyl-2-[2-(dibenzylamino)-3-(3-fluoro-5-methylphenyl)propyl]-3-oxopiperazine-1-carboxylate
• SMILES: Cc1cc(F)cc(CC(C[C@H]2C(=O)N(Cc3ccccc3)CCN2C(=O)OC(C)(C)C)N(Cc2ccccc2)Cc2ccccc2)c1
• InChI: InChI=1S/C40H46FN3O3/c1-30-22-34(24-35(41)23-30)25-36(43(28-32-16-10-6-11-17-32)29-33-18-12-7-13-19-33)26-37-38(45)42(27-31-14-8-5-9-15-31)20-21-44(37)39(46)47-40(2,3)4/h5-19,22-24,36-37H,20-21,25-29H2,1-4H3/t36?,37-/m0/s1
• InChIKey: HSJAQCAIMLHICN-RWXFGYRSSA-N
• XLogP: 7.79
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.82
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-benzyl-2-[2-(dibenzylamino)-3-(3-fluoro-5-methylphenyl)propyl]-3-oxopiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-benzyl-2-[2-(dibenzylamino)-3-(3-fluoro-5-methylphenyl)propyl]-3-oxopiperazine-1-carboxylate (CID 143002708) is tert-butyl (2S)-4-benzyl-2-[2-(dibenzylamino)-3-(3-fluoro-5-methylphenyl)propyl]-3-oxopiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-benzyl-2-[2-(dibenzylamino)-3-(3-fluoro-5-methylphenyl)propyl]-3-oxopiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-benzyl-2-[2-(dibenzylamino)-3-(3-fluoro-5-methylphenyl)propyl]-3-oxopiperazine-1-carboxylate is Cc1cc(F)cc(CC(C[C@H]2C(=O)N(Cc3ccccc3)CCN2C(=O)OC(C)(C)C)N(Cc2ccccc2)Cc2ccccc2)c1.

What is the InChIKey of tert-butyl (2S)-4-benzyl-2-[2-(dibenzylamino)-3-(3-fluoro-5-methylphenyl)propyl]-3-oxopiperazine-1-carboxylate?

The InChIKey is HSJAQCAIMLHICN-RWXFGYRSSA-N. The full InChI is InChI=1S/C40H46FN3O3/c1-30-22-34(24-35(41)23-30)25-36(43(28-32-16-10-6-11-17-32)29-33-18-12-7-13-19-33)26-37-38(45)42(27-31-14-8-5-9-15-31)20-21-44(37)39(46)47-40(2,3)4/h5-19,22-24,36-37H,20-21,25-29H2,1-4H3/t36?,37-/m0/s1.

What are the key properties of tert-butyl (2S)-4-benzyl-2-[2-(dibenzylamino)-3-(3-fluoro-5-methylphenyl)propyl]-3-oxopiperazine-1-carboxylate?

tert-butyl (2S)-4-benzyl-2-[2-(dibenzylamino)-3-(3-fluoro-5-methylphenyl)propyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 635.82 g/mol, XLogP of 7.79, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-benzyl-2-[2-(dibenzylamino)-3-(3-fluoro-5-methylphenyl)propyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 143002708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).