tert-butyl 4-[[[(2R)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate

C22H31FN4O7S — CID 168884330

About tert-butyl 4-[[[(2R)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[(2R)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate (PubChem CID 168884330) has the molecular formula C22H31FN4O7S and a molecular weight of 514.58 g/mol. Its IUPAC name is tert-butyl 4-[[[(2R)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[(2R)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate
• PubChem CID: 168884330
• Molecular Formula: C22H31FN4O7S
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.19
• IUPAC Name: tert-butyl 4-[[[(2R)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CNC[C@H]2Cc3c(cc(O)c(N4CC(=O)NS4(=O)=O)c3F)O2)CC1
• InChI: InChI=1S/C22H31FN4O7S/c1-22(2,3)34-21(30)26-6-4-13(5-7-26)10-24-11-14-8-15-17(33-14)9-16(28)20(19(15)23)27-12-18(29)25-35(27,31)32/h9,13-14,24,28H,4-8,10-12H2,1-3H3,(H,25,29)/t14-/m1/s1
• InChIKey: NJVSRIUKHBYQPW-CQSZACIVSA-N
• XLogP: 1.25
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(2R)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[(2R)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate (CID 168884330) is tert-butyl 4-[[[(2R)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[(2R)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[(2R)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC[C@H]2Cc3c(cc(O)c(N4CC(=O)NS4(=O)=O)c3F)O2)CC1.

What is the InChIKey of tert-butyl 4-[[[(2R)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate?

The InChIKey is NJVSRIUKHBYQPW-CQSZACIVSA-N. The full InChI is InChI=1S/C22H31FN4O7S/c1-22(2,3)34-21(30)26-6-4-13(5-7-26)10-24-11-14-8-15-17(33-14)9-16(28)20(19(15)23)27-12-18(29)25-35(27,31)32/h9,13-14,24,28H,4-8,10-12H2,1-3H3,(H,25,29)/t14-/m1/s1.

What are the key properties of tert-butyl 4-[[[(2R)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[[(2R)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 514.58 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[(2R)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 168884330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).