tert-butyl (2S,4S)-2-[2-(2-amino-4-chloro-3-methylphenyl)acetyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate;5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-4-methyl-3H-indole;4-chloro-3-methylbenzene-1,2-diamine;[(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-methyl-2-(triazol-2-yl)benzoic acid

C99H115Cl5F5N17O12 — CID 158463408

About tert-butyl (2S,4S)-2-[2-(2-amino-4-chloro-3-methylphenyl)acetyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate;5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-4-methyl-3H-indole;4-chloro-3-methylbenzene-1,2-diamine;[(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-methyl-2-(triazol-2-yl)benzoic acid

tert-butyl (2S,4S)-2-[2-(2-amino-4-chloro-3-methylphenyl)acetyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate;5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-4-methyl-3H-indole;4-chloro-3-methylbenzene-1,2-diamine;[(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-methyl-2-(triazol-2-yl)benzoic acid (PubChem CID 158463408) has the molecular formula C99H115Cl5F5N17O12 and a molecular weight of 2007.37 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[2-(2-amino-4-chloro-3-methylphenyl)acetyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate;5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-4-methyl-3H-indole;4-chloro-3-methylbenzene-1,2-diamine;[(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-methyl-2-(triazol-2-yl)benzoic acid.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-2-[2-(2-amino-4-chloro-3-methylphenyl)acetyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate;5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-4-methyl-3H-indole;4-chloro-3-methylbenzene-1,2-diamine;[(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-methyl-2-(triazol-2-yl)benzoic acid
• PubChem CID: 158463408
• Molecular Formula: C99H115Cl5F5N17O12
• Molecular Weight: 2007.37 g/mol
• Exact Mass: 2003.73
• IUPAC Name: tert-butyl (2S,4S)-2-[2-(2-amino-4-chloro-3-methylphenyl)acetyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate;5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-4-methyl-3H-indole;4-chloro-3-methylbenzene-1,2-diamine;[(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-methyl-2-(triazol-2-yl)benzoic acid
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)O.Cc1c(Cl)ccc(CC(=O)[C@@H]2C[C@H](F)CN2C(=O)OC(C)(C)C)c1N.Cc1c(Cl)ccc(N)c1N.Cc1c(Cl)ccc2c1CC([C@@H]1C[C@H](F)CN1)=N2.Cc1c(Cl)ccc2c1CC([C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C)=N2.Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H](F)C[C@H]2C2=Nc3ccc(Cl)c(C)c3C2)c1.Cc1ccc(-n2nccn2)c(C(=O)O)c1
• InChI: InChI=1S/C23H21ClFN5O.C18H24ClFN2O3.C18H22ClFN2O2.C13H14ClFN2.C10H16FNO4.C10H9N3O2.C7H9ClN2/c1-13-3-6-21(30-26-7-8-27-30)17(9-13)23(31)29-12-15(25)10-22(29)20-11-16-14(2)18(24)4-5-19(16)28-20;1-10-13(19)6-5-11(16(10)21)7-15(23)14-8-12(20)9-22(14)17(24)25-18(2,3)4;1-10-12-8-15(21-14(12)6-5-13(10)19)16-7-11(20)9-22(16)17(23)24-18(2,3)4;1-7-9-5-13(12-4-8(15)6-16-12)17-11(9)3-2-10(7)14;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;1-7-2-3-9(8(6-7)10(14)15)13-11-4-5-12-13;1-4-5(8)2-3-6(9)7(4)10/h3-9,15,22H,10-12H2,1-2H3;5-6,12,14H,7-9,21H2,1-4H3;5-6,11,16H,7-9H2,1-4H3;2-3,8,12,16H,4-6H2,1H3;6-7H,4-5H2,1-3H3,(H,13,14);2-6H,1H3,(H,14,15);2-3H,9-10H2,1H3/t15-,22-;12-,14-;11-,16-;8-,12-;6-,7-;;/m00000../s1
• InChIKey: HFLPALPVFUSQSG-OTGHCYQHSA-N
• XLogP: 20.22
• TPSA: 389.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2007.37
LogP ≤ 5	20.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[2-(2-amino-4-chloro-3-methylphenyl)acetyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate;5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-4-methyl-3H-indole;4-chloro-3-methylbenzene-1,2-diamine;[(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-methyl-2-(triazol-2-yl)benzoic acid?

The IUPAC name of tert-butyl (2S,4S)-2-[2-(2-amino-4-chloro-3-methylphenyl)acetyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate;5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-4-methyl-3H-indole;4-chloro-3-methylbenzene-1,2-diamine;[(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-methyl-2-(triazol-2-yl)benzoic acid (CID 158463408) is tert-butyl (2S,4S)-2-[2-(2-amino-4-chloro-3-methylphenyl)acetyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate;5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-4-methyl-3H-indole;4-chloro-3-methylbenzene-1,2-diamine;[(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-methyl-2-(triazol-2-yl)benzoic acid.

What is the SMILES notation for tert-butyl (2S,4S)-2-[2-(2-amino-4-chloro-3-methylphenyl)acetyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate;5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-4-methyl-3H-indole;4-chloro-3-methylbenzene-1,2-diamine;[(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-methyl-2-(triazol-2-yl)benzoic acid?

The canonical SMILES for tert-butyl (2S,4S)-2-[2-(2-amino-4-chloro-3-methylphenyl)acetyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate;5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-4-methyl-3H-indole;4-chloro-3-methylbenzene-1,2-diamine;[(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-methyl-2-(triazol-2-yl)benzoic acid is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)O.Cc1c(Cl)ccc(CC(=O)[C@@H]2C[C@H](F)CN2C(=O)OC(C)(C)C)c1N.Cc1c(Cl)ccc(N)c1N.Cc1c(Cl)ccc2c1CC([C@@H]1C[C@H](F)CN1)=N2.Cc1c(Cl)ccc2c1CC([C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C)=N2.Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H](F)C[C@H]2C2=Nc3ccc(Cl)c(C)c3C2)c1.Cc1ccc(-n2nccn2)c(C(=O)O)c1.

What is the InChIKey of tert-butyl (2S,4S)-2-[2-(2-amino-4-chloro-3-methylphenyl)acetyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate;5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-4-methyl-3H-indole;4-chloro-3-methylbenzene-1,2-diamine;[(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-methyl-2-(triazol-2-yl)benzoic acid?

The InChIKey is HFLPALPVFUSQSG-OTGHCYQHSA-N. The full InChI is InChI=1S/C23H21ClFN5O.C18H24ClFN2O3.C18H22ClFN2O2.C13H14ClFN2.C10H16FNO4.C10H9N3O2.C7H9ClN2/c1-13-3-6-21(30-26-7-8-27-30)17(9-13)23(31)29-12-15(25)10-22(29)20-11-16-14(2)18(24)4-5-19(16)28-20;1-10-13(19)6-5-11(16(10)21)7-15(23)14-8-12(20)9-22(14)17(24)25-18(2,3)4;1-10-12-8-15(21-14(12)6-5-13(10)19)16-7-11(20)9-22(16)17(23)24-18(2,3)4;1-7-9-5-13(12-4-8(15)6-16-12)17-11(9)3-2-10(7)14;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;1-7-2-3-9(8(6-7)10(14)15)13-11-4-5-12-13;1-4-5(8)2-3-6(9)7(4)10/h3-9,15,22H,10-12H2,1-2H3;5-6,12,14H,7-9,21H2,1-4H3;5-6,11,16H,7-9H2,1-4H3;2-3,8,12,16H,4-6H2,1H3;6-7H,4-5H2,1-3H3,(H,13,14);2-6H,1H3,(H,14,15);2-3H,9-10H2,1H3/t15-,22-;12-,14-;11-,16-;8-,12-;6-,7-;;/m00000../s1.

What are the key properties of tert-butyl (2S,4S)-2-[2-(2-amino-4-chloro-3-methylphenyl)acetyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate;5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-4-methyl-3H-indole;4-chloro-3-methylbenzene-1,2-diamine;[(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-methyl-2-(triazol-2-yl)benzoic acid?

tert-butyl (2S,4S)-2-[2-(2-amino-4-chloro-3-methylphenyl)acetyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate;5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-4-methyl-3H-indole;4-chloro-3-methylbenzene-1,2-diamine;[(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-methyl-2-(triazol-2-yl)benzoic acid has a molecular weight of 2007.37 g/mol, XLogP of 20.22, 11 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-2-[2-(2-amino-4-chloro-3-methylphenyl)acetyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate;5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-4-methyl-3H-indole;4-chloro-3-methylbenzene-1,2-diamine;[(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-methyl-2-(triazol-2-yl)benzoic acid is sourced from PubChem (CID 158463408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).