tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;molecular hydrogen

C49H66F2N8O12 — CID 162032093

About tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;molecular hydrogen

tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;molecular hydrogen (PubChem CID 162032093) has the molecular formula C49H66F2N8O12 and a molecular weight of 997.11 g/mol. Its IUPAC name is tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;molecular hydrogen.

Molecular Properties

• Compound Name: tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;molecular hydrogen
• PubChem CID: 162032093
• Molecular Formula: C49H66F2N8O12
• Molecular Weight: 997.11 g/mol
• Exact Mass: 996.48
• IUPAC Name: tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;molecular hydrogen
• SMILES: CC(C)(C)OC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1.CC(C)(C)OC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)COCc4ccccc4)CC3)c(F)c2)C(=O)O1.[H][H]
• InChI: InChI=1S/C28H35FN4O6.C21H29FN4O6.H2/c1-28(2,3)39-26(35)30-16-22-17-33(27(36)38-22)21-9-10-24(23(29)15-21)31-11-13-32(14-12-31)25(34)19-37-18-20-7-5-4-6-8-20;1-21(2,3)32-19(29)23-11-15-12-26(20(30)31-15)14-4-5-17(16(22)10-14)24-6-8-25(9-7-24)18(28)13-27;/h4-10,15,22H,11-14,16-19H2,1-3H3,(H,30,35);4-5,10,15,27H,6-9,11-13H2,1-3H3,(H,23,29);1H/t22-;15-;/m00./s1
• InChIKey: YWDVGZFTCPPBQF-LTVBCNPBSA-N
• XLogP: 5.10
• TPSA: 212.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.11
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;molecular hydrogen?

The IUPAC name of tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;molecular hydrogen (CID 162032093) is tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;molecular hydrogen.

What is the SMILES notation for tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;molecular hydrogen?

The canonical SMILES for tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;molecular hydrogen is CC(C)(C)OC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1.CC(C)(C)OC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)COCc4ccccc4)CC3)c(F)c2)C(=O)O1.[H][H].

What is the InChIKey of tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;molecular hydrogen?

The InChIKey is YWDVGZFTCPPBQF-LTVBCNPBSA-N. The full InChI is InChI=1S/C28H35FN4O6.C21H29FN4O6.H2/c1-28(2,3)39-26(35)30-16-22-17-33(27(36)38-22)21-9-10-24(23(29)15-21)31-11-13-32(14-12-31)25(34)19-37-18-20-7-5-4-6-8-20;1-21(2,3)32-19(29)23-11-15-12-26(20(30)31-15)14-4-5-17(16(22)10-14)24-6-8-25(9-7-24)18(28)13-27;/h4-10,15,22H,11-14,16-19H2,1-3H3,(H,30,35);4-5,10,15,27H,6-9,11-13H2,1-3H3,(H,23,29);1H/t22-;15-;/m00./s1.

What are the key properties of tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;molecular hydrogen?

tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;molecular hydrogen has a molecular weight of 997.11 g/mol, XLogP of 5.10, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;molecular hydrogen is sourced from PubChem (CID 162032093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).