tert-butyl (2S,4R)-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylate;1-[(6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C45H66F9N7O10 — CID 158237337

About tert-butyl (2S,4R)-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylate;1-[(6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

tert-butyl (2S,4R)-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylate;1-[(6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 158237337) has the molecular formula C45H66F9N7O10 and a molecular weight of 1036.04 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylate;1-[(6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylate;1-[(6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 158237337
• Molecular Formula: C45H66F9N7O10
• Molecular Weight: 1036.04 g/mol
• Exact Mass: 1035.47
• IUPAC Name: tert-butyl (2S,4R)-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylate;1-[(6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.CC[C@@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1C[C@@H](F)CN1.CC[C@@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H29F4N3O4.C15H21F4N3O2.C10H16FNO4/c1-5-13-10-27(16(29)20(22,23)24)19(6-7-19)11-26(13)15(28)14-8-12(21)9-25(14)17(30)31-18(2,3)4;1-2-10-7-22(13(24)15(17,18)19)14(3-4-14)8-21(10)12(23)11-5-9(16)6-20-11;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14/h12-14H,5-11H2,1-4H3;9-11,20H,2-8H2,1H3;6-7H,4-5H2,1-3H3,(H,13,14)/t12-,13-,14+;9-,10-,11+;6-,7+/m111/s1
• InChIKey: GFCWUOCSGITISM-FJAMIYSMSA-N
• XLogP: 5.53
• TPSA: 189.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.04
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylate;1-[(6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of tert-butyl (2S,4R)-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylate;1-[(6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 158237337) is tert-butyl (2S,4R)-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylate;1-[(6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for tert-butyl (2S,4R)-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylate;1-[(6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for tert-butyl (2S,4R)-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylate;1-[(6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.CC[C@@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1C[C@@H](F)CN1.CC[C@@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,4R)-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylate;1-[(6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is GFCWUOCSGITISM-FJAMIYSMSA-N. The full InChI is InChI=1S/C20H29F4N3O4.C15H21F4N3O2.C10H16FNO4/c1-5-13-10-27(16(29)20(22,23)24)19(6-7-19)11-26(13)15(28)14-8-12(21)9-25(14)17(30)31-18(2,3)4;1-2-10-7-22(13(24)15(17,18)19)14(3-4-14)8-21(10)12(23)11-5-9(16)6-20-11;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14/h12-14H,5-11H2,1-4H3;9-11,20H,2-8H2,1H3;6-7H,4-5H2,1-3H3,(H,13,14)/t12-,13-,14+;9-,10-,11+;6-,7+/m111/s1.

What are the key properties of tert-butyl (2S,4R)-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylate;1-[(6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

tert-butyl (2S,4R)-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylate;1-[(6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1036.04 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylate;1-[(6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158237337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).