[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminobenzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminoperoxybenzoate

C48H54F2N8O12 — CID 91290015

About [2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminobenzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminoperoxybenzoate

[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminobenzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminoperoxybenzoate (PubChem CID 91290015) has the molecular formula C48H54F2N8O12 and a molecular weight of 973.00 g/mol. Its IUPAC name is [2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminobenzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminoperoxybenzoate.

Molecular Properties

• Compound Name: [2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminobenzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminoperoxybenzoate
• PubChem CID: 91290015
• Molecular Formula: C48H54F2N8O12
• Molecular Weight: 973.00 g/mol
• Exact Mass: 972.38
• IUPAC Name: [2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminobenzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminoperoxybenzoate
• SMILES: CC[C@H]1CN(c2ccc(N3CCN(C(=O)COC(=O)c4ccc(N)cc4)CC3)c(F)c2)C(=O)O1.CC[C@H]1CN(c2ccc(N3CCN(C(=O)COC(=O)c4ccc(OON)cc4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C24H27FN4O7.C24H27FN4O5/c1-2-18-14-29(24(32)34-18)17-5-8-21(20(25)13-17)27-9-11-28(12-10-27)22(30)15-33-23(31)16-3-6-19(7-4-16)35-36-26;1-2-19-14-29(24(32)34-19)18-7-8-21(20(25)13-18)27-9-11-28(12-10-27)22(30)15-33-23(31)16-3-5-17(26)6-4-16/h3-8,13,18H,2,9-12,14-15,26H2,1H3;3-8,13,19H,2,9-12,14-15,26H2,1H3/t18-;19-/m00/s1
• InChIKey: LSFPGRRLCLNTLC-NCBSXXLDSA-N
• XLogP: 4.90
• TPSA: 229.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.00
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminobenzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminoperoxybenzoate?

The IUPAC name of [2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminobenzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminoperoxybenzoate (CID 91290015) is [2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminobenzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminoperoxybenzoate.

What is the SMILES notation for [2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminobenzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminoperoxybenzoate?

The canonical SMILES for [2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminobenzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminoperoxybenzoate is CC[C@H]1CN(c2ccc(N3CCN(C(=O)COC(=O)c4ccc(N)cc4)CC3)c(F)c2)C(=O)O1.CC[C@H]1CN(c2ccc(N3CCN(C(=O)COC(=O)c4ccc(OON)cc4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of [2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminobenzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminoperoxybenzoate?

The InChIKey is LSFPGRRLCLNTLC-NCBSXXLDSA-N. The full InChI is InChI=1S/C24H27FN4O7.C24H27FN4O5/c1-2-18-14-29(24(32)34-18)17-5-8-21(20(25)13-17)27-9-11-28(12-10-27)22(30)15-33-23(31)16-3-6-19(7-4-16)35-36-26;1-2-19-14-29(24(32)34-19)18-7-8-21(20(25)13-18)27-9-11-28(12-10-27)22(30)15-33-23(31)16-3-5-17(26)6-4-16/h3-8,13,18H,2,9-12,14-15,26H2,1H3;3-8,13,19H,2,9-12,14-15,26H2,1H3/t18-;19-/m00/s1.

What are the key properties of [2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminobenzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminoperoxybenzoate?

[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminobenzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminoperoxybenzoate has a molecular weight of 973.00 g/mol, XLogP of 4.90, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminobenzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminoperoxybenzoate is sourced from PubChem (CID 91290015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).