tert-butyl (2S,4R)-2-acetyl-4-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)oxy]pyrrolidine-1-carboxylate;7-chloro-3-methyl-[1,2]oxazolo[5,4-c]pyridine;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C35H45ClN6O11 — CID 90926031

About tert-butyl (2S,4R)-2-acetyl-4-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)oxy]pyrrolidine-1-carboxylate;7-chloro-3-methyl-[1,2]oxazolo[5,4-c]pyridine;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

tert-butyl (2S,4R)-2-acetyl-4-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)oxy]pyrrolidine-1-carboxylate;7-chloro-3-methyl-[1,2]oxazolo[5,4-c]pyridine;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 90926031) has the molecular formula C35H45ClN6O11 and a molecular weight of 761.23 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-acetyl-4-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)oxy]pyrrolidine-1-carboxylate;7-chloro-3-methyl-[1,2]oxazolo[5,4-c]pyridine;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-acetyl-4-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)oxy]pyrrolidine-1-carboxylate;7-chloro-3-methyl-[1,2]oxazolo[5,4-c]pyridine;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 90926031
• Molecular Formula: C35H45ClN6O11
• Molecular Weight: 761.23 g/mol
• Exact Mass: 760.28
• IUPAC Name: tert-butyl (2S,4R)-2-acetyl-4-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)oxy]pyrrolidine-1-carboxylate;7-chloro-3-methyl-[1,2]oxazolo[5,4-c]pyridine;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(=O)[C@@H]1C[C@@H](Oc2nccc3c(C)noc23)CN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)O.Cc1noc2c(Cl)nccc12
• InChI: InChI=1S/C18H23N3O5.C10H17NO5.C7H5ClN2O/c1-10-13-6-7-19-16(15(13)26-20-10)24-12-8-14(11(2)22)21(9-12)17(23)25-18(3,4)5;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14;1-4-5-2-3-9-7(8)6(5)11-10-4/h6-7,12,14H,8-9H2,1-5H3;6-7,12H,4-5H2,1-3H3,(H,13,14);2-3H,1H3/t12-,14+;6-,7+;/m11./s1
• InChIKey: QFGJDTXDCHVWNT-SVYQAEPPSA-N
• XLogP: 5.50
• TPSA: 220.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.23
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-acetyl-4-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)oxy]pyrrolidine-1-carboxylate;7-chloro-3-methyl-[1,2]oxazolo[5,4-c]pyridine;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of tert-butyl (2S,4R)-2-acetyl-4-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)oxy]pyrrolidine-1-carboxylate;7-chloro-3-methyl-[1,2]oxazolo[5,4-c]pyridine;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 90926031) is tert-butyl (2S,4R)-2-acetyl-4-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)oxy]pyrrolidine-1-carboxylate;7-chloro-3-methyl-[1,2]oxazolo[5,4-c]pyridine;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for tert-butyl (2S,4R)-2-acetyl-4-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)oxy]pyrrolidine-1-carboxylate;7-chloro-3-methyl-[1,2]oxazolo[5,4-c]pyridine;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for tert-butyl (2S,4R)-2-acetyl-4-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)oxy]pyrrolidine-1-carboxylate;7-chloro-3-methyl-[1,2]oxazolo[5,4-c]pyridine;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(=O)[C@@H]1C[C@@H](Oc2nccc3c(C)noc23)CN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)O.Cc1noc2c(Cl)nccc12.

What is the InChIKey of tert-butyl (2S,4R)-2-acetyl-4-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)oxy]pyrrolidine-1-carboxylate;7-chloro-3-methyl-[1,2]oxazolo[5,4-c]pyridine;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is QFGJDTXDCHVWNT-SVYQAEPPSA-N. The full InChI is InChI=1S/C18H23N3O5.C10H17NO5.C7H5ClN2O/c1-10-13-6-7-19-16(15(13)26-20-10)24-12-8-14(11(2)22)21(9-12)17(23)25-18(3,4)5;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14;1-4-5-2-3-9-7(8)6(5)11-10-4/h6-7,12,14H,8-9H2,1-5H3;6-7,12H,4-5H2,1-3H3,(H,13,14);2-3H,1H3/t12-,14+;6-,7+;/m11./s1.

What are the key properties of tert-butyl (2S,4R)-2-acetyl-4-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)oxy]pyrrolidine-1-carboxylate;7-chloro-3-methyl-[1,2]oxazolo[5,4-c]pyridine;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

tert-butyl (2S,4R)-2-acetyl-4-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)oxy]pyrrolidine-1-carboxylate;7-chloro-3-methyl-[1,2]oxazolo[5,4-c]pyridine;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 761.23 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-acetyl-4-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)oxy]pyrrolidine-1-carboxylate;7-chloro-3-methyl-[1,2]oxazolo[5,4-c]pyridine;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90926031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).