(5S)-5-ethyl-3-[3-fluoro-4-[4-(3-phenylmethoxypropanoyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;3-phenylmethoxypropanoic acid

C50H62F2N6O9 — CID 91199935

About (5S)-5-ethyl-3-[3-fluoro-4-[4-(3-phenylmethoxypropanoyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;3-phenylmethoxypropanoic acid

(5S)-5-ethyl-3-[3-fluoro-4-[4-(3-phenylmethoxypropanoyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;3-phenylmethoxypropanoic acid (PubChem CID 91199935) has the molecular formula C50H62F2N6O9 and a molecular weight of 929.07 g/mol. Its IUPAC name is (5S)-5-ethyl-3-[3-fluoro-4-[4-(3-phenylmethoxypropanoyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;3-phenylmethoxypropanoic acid.

Molecular Properties

• Compound Name: (5S)-5-ethyl-3-[3-fluoro-4-[4-(3-phenylmethoxypropanoyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;3-phenylmethoxypropanoic acid
• PubChem CID: 91199935
• Molecular Formula: C50H62F2N6O9
• Molecular Weight: 929.07 g/mol
• Exact Mass: 928.45
• IUPAC Name: (5S)-5-ethyl-3-[3-fluoro-4-[4-(3-phenylmethoxypropanoyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;3-phenylmethoxypropanoic acid
• SMILES: CC[C@H]1CN(c2ccc(N3CCN(C(=O)CCOCc4ccccc4)CC3)c(F)c2)C(=O)O1.CC[C@H]1CN(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1.O=C(O)CCOCc1ccccc1
• InChI: InChI=1S/C25H30FN3O4.C15H20FN3O2.C10H12O3/c1-2-21-17-29(25(31)33-21)20-8-9-23(22(26)16-20)27-11-13-28(14-12-27)24(30)10-15-32-18-19-6-4-3-5-7-19;1-2-12-10-19(15(20)21-12)11-3-4-14(13(16)9-11)18-7-5-17-6-8-18;11-10(12)6-7-13-8-9-4-2-1-3-5-9/h3-9,16,21H,2,10-15,17-18H2,1H3;3-4,9,12,17H,2,5-8,10H2,1H3;1-5H,6-8H2,(H,11,12)/t21-;12-;/m00./s1
• InChIKey: PXJNXRYOMZJUHL-XSDXBZSRSA-N
• XLogP: 7.46
• TPSA: 153.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.07
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-3-[3-fluoro-4-[4-(3-phenylmethoxypropanoyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;3-phenylmethoxypropanoic acid?

The IUPAC name of (5S)-5-ethyl-3-[3-fluoro-4-[4-(3-phenylmethoxypropanoyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;3-phenylmethoxypropanoic acid (CID 91199935) is (5S)-5-ethyl-3-[3-fluoro-4-[4-(3-phenylmethoxypropanoyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;3-phenylmethoxypropanoic acid.

What is the SMILES notation for (5S)-5-ethyl-3-[3-fluoro-4-[4-(3-phenylmethoxypropanoyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;3-phenylmethoxypropanoic acid?

The canonical SMILES for (5S)-5-ethyl-3-[3-fluoro-4-[4-(3-phenylmethoxypropanoyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;3-phenylmethoxypropanoic acid is CC[C@H]1CN(c2ccc(N3CCN(C(=O)CCOCc4ccccc4)CC3)c(F)c2)C(=O)O1.CC[C@H]1CN(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1.O=C(O)CCOCc1ccccc1.

What is the InChIKey of (5S)-5-ethyl-3-[3-fluoro-4-[4-(3-phenylmethoxypropanoyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;3-phenylmethoxypropanoic acid?

The InChIKey is PXJNXRYOMZJUHL-XSDXBZSRSA-N. The full InChI is InChI=1S/C25H30FN3O4.C15H20FN3O2.C10H12O3/c1-2-21-17-29(25(31)33-21)20-8-9-23(22(26)16-20)27-11-13-28(14-12-27)24(30)10-15-32-18-19-6-4-3-5-7-19;1-2-12-10-19(15(20)21-12)11-3-4-14(13(16)9-11)18-7-5-17-6-8-18;11-10(12)6-7-13-8-9-4-2-1-3-5-9/h3-9,16,21H,2,10-15,17-18H2,1H3;3-4,9,12,17H,2,5-8,10H2,1H3;1-5H,6-8H2,(H,11,12)/t21-;12-;/m00./s1.

What are the key properties of (5S)-5-ethyl-3-[3-fluoro-4-[4-(3-phenylmethoxypropanoyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;3-phenylmethoxypropanoic acid?

(5S)-5-ethyl-3-[3-fluoro-4-[4-(3-phenylmethoxypropanoyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;3-phenylmethoxypropanoic acid has a molecular weight of 929.07 g/mol, XLogP of 7.46, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-ethyl-3-[3-fluoro-4-[4-(3-phenylmethoxypropanoyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;3-phenylmethoxypropanoic acid is sourced from PubChem (CID 91199935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).