2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate;benzyl (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylate;benzyl (2S,4R)-4-fluoropyrrolidine-2-carboxylate;(6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C79H93ClF6N10O18 — CID 162105030

About 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate;benzyl (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylate;benzyl (2S,4R)-4-fluoropyrrolidine-2-carboxylate;(6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate;benzyl (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylate;benzyl (2S,4R)-4-fluoropyrrolidine-2-carboxylate;(6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 162105030) has the molecular formula C79H93ClF6N10O18 and a molecular weight of 1620.11 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate;benzyl (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylate;benzyl (2S,4R)-4-fluoropyrrolidine-2-carboxylate;(6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate;benzyl (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylate;benzyl (2S,4R)-4-fluoropyrrolidine-2-carboxylate;(6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 162105030
• Molecular Formula: C79H93ClF6N10O18
• Molecular Weight: 1620.11 g/mol
• Exact Mass: 1618.63
• IUPAC Name: 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate;benzyl (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylate;benzyl (2S,4R)-4-fluoropyrrolidine-2-carboxylate;(6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)C(=O)N1C[C@H](F)C[C@H]1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)OCc1ccccc1.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)C[C@H](F)C2.O=C(OCc1ccccc1)[C@@H]1C[C@@H](F)CN1
• InChI: InChI=1S/C22H19ClF2N6O3.C18H22FNO5.C17H22FNO4.C12H14FNO2.C10H16FNO4/c1-10-17(19(32)21(34)28-22(4-5-22)16-8-26-30-29-16)15-6-11(24)9-31(15)18(10)20(33)27-12-2-3-14(25)13(23)7-12;1-18(2,3)25-17(23)15(21)20-10-13(19)9-14(20)16(22)24-11-12-7-5-4-6-8-12;1-17(2,3)23-16(21)19-10-13(18)9-14(19)15(20)22-11-12-7-5-4-6-8-12;13-10-6-11(14-7-10)12(15)16-8-9-4-2-1-3-5-9;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14/h2-3,7-8,11H,4-6,9H2,1H3,(H,27,33)(H,28,34)(H,26,29,30);4-8,13-14H,9-11H2,1-3H3;4-8,13-14H,9-11H2,1-3H3;1-5,10-11,14H,6-8H2;6-7H,4-5H2,1-3H3,(H,13,14)/t11-;2*13-,14+;10-,11+;6-,7+/m11111/s1
• InChIKey: ZFJRZPJDRBXKSO-FNVIWRBTSA-N
• XLogP: 10.78
• TPSA: 355.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1620.11
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate;benzyl (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylate;benzyl (2S,4R)-4-fluoropyrrolidine-2-carboxylate;(6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate;benzyl (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylate;benzyl (2S,4R)-4-fluoropyrrolidine-2-carboxylate;(6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 162105030) is 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate;benzyl (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylate;benzyl (2S,4R)-4-fluoropyrrolidine-2-carboxylate;(6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate;benzyl (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylate;benzyl (2S,4R)-4-fluoropyrrolidine-2-carboxylate;(6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate;benzyl (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylate;benzyl (2S,4R)-4-fluoropyrrolidine-2-carboxylate;(6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)C(=O)N1C[C@H](F)C[C@H]1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)OCc1ccccc1.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)C[C@H](F)C2.O=C(OCc1ccccc1)[C@@H]1C[C@@H](F)CN1.

What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate;benzyl (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylate;benzyl (2S,4R)-4-fluoropyrrolidine-2-carboxylate;(6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ZFJRZPJDRBXKSO-FNVIWRBTSA-N. The full InChI is InChI=1S/C22H19ClF2N6O3.C18H22FNO5.C17H22FNO4.C12H14FNO2.C10H16FNO4/c1-10-17(19(32)21(34)28-22(4-5-22)16-8-26-30-29-16)15-6-11(24)9-31(15)18(10)20(33)27-12-2-3-14(25)13(23)7-12;1-18(2,3)25-17(23)15(21)20-10-13(19)9-14(20)16(22)24-11-12-7-5-4-6-8-12;1-17(2,3)23-16(21)19-10-13(18)9-14(19)15(20)22-11-12-7-5-4-6-8-12;13-10-6-11(14-7-10)12(15)16-8-9-4-2-1-3-5-9;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14/h2-3,7-8,11H,4-6,9H2,1H3,(H,27,33)(H,28,34)(H,26,29,30);4-8,13-14H,9-11H2,1-3H3;4-8,13-14H,9-11H2,1-3H3;1-5,10-11,14H,6-8H2;6-7H,4-5H2,1-3H3,(H,13,14)/t11-;2*13-,14+;10-,11+;6-,7+/m11111/s1.

What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate;benzyl (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylate;benzyl (2S,4R)-4-fluoropyrrolidine-2-carboxylate;(6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate;benzyl (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylate;benzyl (2S,4R)-4-fluoropyrrolidine-2-carboxylate;(6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1620.11 g/mol, XLogP of 10.78, 16 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate;benzyl (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylate;benzyl (2S,4R)-4-fluoropyrrolidine-2-carboxylate;(6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 162105030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).