tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate

C25H30F3N3O7S — CID 138660279

About tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate

tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate (PubChem CID 138660279) has the molecular formula C25H30F3N3O7S and a molecular weight of 573.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate
• PubChem CID: 138660279
• Molecular Formula: C25H30F3N3O7S
• Molecular Weight: 573.59 g/mol
• Exact Mass: 573.18
• IUPAC Name: tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate
• SMILES: C[C@H]1CN([C@@H](Cc2ccc(OC(F)(F)F)cc2)C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C25H30F3N3O7S/c1-17-16-29(13-14-30(17)39(35,36)22-8-6-5-7-20(22)31(33)34)21(23(32)38-24(2,3)4)15-18-9-11-19(12-10-18)37-25(26,27)28/h5-12,17,21H,13-16H2,1-4H3/t17-,21-/m0/s1
• InChIKey: XHENOVTWQDVBDO-UWJYYQICSA-N
• XLogP: 4.14
• TPSA: 119.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.59
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate?

The IUPAC name of tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate (CID 138660279) is tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate?

The canonical SMILES for tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate is C[C@H]1CN([C@@H](Cc2ccc(OC(F)(F)F)cc2)C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccccc1[N+](=O)[O-].

What is the InChIKey of tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate?

The InChIKey is XHENOVTWQDVBDO-UWJYYQICSA-N. The full InChI is InChI=1S/C25H30F3N3O7S/c1-17-16-29(13-14-30(17)39(35,36)22-8-6-5-7-20(22)31(33)34)21(23(32)38-24(2,3)4)15-18-9-11-19(12-10-18)37-25(26,27)28/h5-12,17,21H,13-16H2,1-4H3/t17-,21-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate?

tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 573.59 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 138660279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).