1-O-benzyl 3-O-tert-butyl (3R)-pyrrolidine-1,3-dicarboxylate;benzyl 4-[(4-cyclohexylphenyl)methylamino]-2-phenylmethoxybenzoate;benzyl 4-[(4-cyclohexylphenyl)methyl-[(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl]amino]-2-phenylmethoxybenzoate;tert-butyl (3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylate;ethene;bis((3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl chloride);(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylic acid;(3R)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

C159H156Cl2F25N9O31S5 — CID 158429824

About 1-O-benzyl 3-O-tert-butyl (3R)-pyrrolidine-1,3-dicarboxylate;benzyl 4-[(4-cyclohexylphenyl)methylamino]-2-phenylmethoxybenzoate;benzyl 4-[(4-cyclohexylphenyl)methyl-[(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl]amino]-2-phenylmethoxybenzoate;tert-butyl (3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylate;ethene;bis((3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl chloride);(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylic acid;(3R)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

1-O-benzyl 3-O-tert-butyl (3R)-pyrrolidine-1,3-dicarboxylate;benzyl 4-[(4-cyclohexylphenyl)methylamino]-2-phenylmethoxybenzoate;benzyl 4-[(4-cyclohexylphenyl)methyl-[(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl]amino]-2-phenylmethoxybenzoate;tert-butyl (3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylate;ethene;bis((3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl chloride);(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylic acid;(3R)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 158429824) has the molecular formula C159H156Cl2F25N9O31S5 and a molecular weight of 3395.22 g/mol. Its IUPAC name is 1-O-benzyl 3-O-tert-butyl (3R)-pyrrolidine-1,3-dicarboxylate;benzyl 4-[(4-cyclohexylphenyl)methylamino]-2-phenylmethoxybenzoate;benzyl 4-[(4-cyclohexylphenyl)methyl-[(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl]amino]-2-phenylmethoxybenzoate;tert-butyl (3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylate;ethene;bis((3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl chloride);(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylic acid;(3R)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-O-benzyl 3-O-tert-butyl (3R)-pyrrolidine-1,3-dicarboxylate;benzyl 4-[(4-cyclohexylphenyl)methylamino]-2-phenylmethoxybenzoate;benzyl 4-[(4-cyclohexylphenyl)methyl-[(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl]amino]-2-phenylmethoxybenzoate;tert-butyl (3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylate;ethene;bis((3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl chloride);(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylic acid;(3R)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
• PubChem CID: 158429824
• Molecular Formula: C159H156Cl2F25N9O31S5
• Molecular Weight: 3395.22 g/mol
• Exact Mass: 3391.85
• IUPAC Name: 1-O-benzyl 3-O-tert-butyl (3R)-pyrrolidine-1,3-dicarboxylate;benzyl 4-[(4-cyclohexylphenyl)methylamino]-2-phenylmethoxybenzoate;benzyl 4-[(4-cyclohexylphenyl)methyl-[(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl]amino]-2-phenylmethoxybenzoate;tert-butyl (3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylate;ethene;bis((3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl chloride);(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylic acid;(3R)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
• SMILES: C=C.CC(C)(C)OC(=O)[C@@H]1CCN(C(=O)OCc2ccccc2)C1.CC(C)(C)OC(=O)[C@@H]1CCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)C1.O=C(Cl)[C@@H]1CCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)C1.O=C(Cl)[C@@H]1CCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)C1.O=C(O)[C@@H]1CCN(C(=O)OCc2ccccc2)C1.O=C(O)[C@@H]1CCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)C1.O=C(OCc1ccccc1)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@@H]2CCN(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)C2)cc1OCc1ccccc1.O=C(OCc1ccccc1)c1ccc(NCc2ccc(C3CCCCC3)cc2)cc1OCc1ccccc1
• InChI: InChI=1S/C45H41F5N2O6S.C34H35NO3.C17H23NO4.C15H16F5NO4S.C13H15NO4.2C11H7ClF5NO3S.C11H8F5NO4S.C2H4/c46-38-39(47)41(49)43(42(50)40(38)48)59(55,56)51-23-22-34(26-51)44(53)52(25-29-16-18-33(19-17-29)32-14-8-3-9-15-32)35-20-21-36(45(54)58-28-31-12-6-2-7-13-31)37(24-35)57-27-30-10-4-1-5-11-30;36-34(38-25-28-12-6-2-7-13-28)32-21-20-31(22-33(32)37-24-27-10-4-1-5-11-27)35-23-26-16-18-30(19-17-26)29-14-8-3-9-15-29;1-17(2,3)22-15(19)14-9-10-18(11-14)16(20)21-12-13-7-5-4-6-8-13;1-15(2,3)25-14(22)7-4-5-21(6-7)26(23,24)13-11(19)9(17)8(16)10(18)12(13)20;15-12(16)11-6-7-14(8-11)13(17)18-9-10-4-2-1-3-5-10;2*12-11(19)4-1-2-18(3-4)22(20,21)10-8(16)6(14)5(13)7(15)9(10)17;12-5-6(13)8(15)10(9(16)7(5)14)22(20,21)17-2-1-4(3-17)11(18)19;1-2/h1-2,4-7,10-13,16-21,24,32,34H,3,8-9,14-15,22-23,25-28H2;1-2,4-7,10-13,16-22,29,35H,3,8-9,14-15,23-25H2;4-8,14H,9-12H2,1-3H3;7H,4-6H2,1-3H3;1-5,11H,6-9H2,(H,15,16);2*4H,1-3H2;4H,1-3H2,(H,18,19);1-2H2/t34-;;14-;7-;11-;3*4-;/m1.111111./s1
• InChIKey: HBNBRZVJVVYLNS-YWCDRHTRSA-N
• XLogP: 31.94
• TPSA: 510.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 41
• Heavy Atoms: 231
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3395.22
LogP ≤ 5	31.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-tert-butyl (3R)-pyrrolidine-1,3-dicarboxylate;benzyl 4-[(4-cyclohexylphenyl)methylamino]-2-phenylmethoxybenzoate;benzyl 4-[(4-cyclohexylphenyl)methyl-[(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl]amino]-2-phenylmethoxybenzoate;tert-butyl (3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylate;ethene;bis((3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl chloride);(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylic acid;(3R)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?

The IUPAC name of 1-O-benzyl 3-O-tert-butyl (3R)-pyrrolidine-1,3-dicarboxylate;benzyl 4-[(4-cyclohexylphenyl)methylamino]-2-phenylmethoxybenzoate;benzyl 4-[(4-cyclohexylphenyl)methyl-[(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl]amino]-2-phenylmethoxybenzoate;tert-butyl (3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylate;ethene;bis((3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl chloride);(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylic acid;(3R)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (CID 158429824) is 1-O-benzyl 3-O-tert-butyl (3R)-pyrrolidine-1,3-dicarboxylate;benzyl 4-[(4-cyclohexylphenyl)methylamino]-2-phenylmethoxybenzoate;benzyl 4-[(4-cyclohexylphenyl)methyl-[(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl]amino]-2-phenylmethoxybenzoate;tert-butyl (3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylate;ethene;bis((3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl chloride);(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylic acid;(3R)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-O-benzyl 3-O-tert-butyl (3R)-pyrrolidine-1,3-dicarboxylate;benzyl 4-[(4-cyclohexylphenyl)methylamino]-2-phenylmethoxybenzoate;benzyl 4-[(4-cyclohexylphenyl)methyl-[(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl]amino]-2-phenylmethoxybenzoate;tert-butyl (3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylate;ethene;bis((3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl chloride);(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylic acid;(3R)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-O-benzyl 3-O-tert-butyl (3R)-pyrrolidine-1,3-dicarboxylate;benzyl 4-[(4-cyclohexylphenyl)methylamino]-2-phenylmethoxybenzoate;benzyl 4-[(4-cyclohexylphenyl)methyl-[(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl]amino]-2-phenylmethoxybenzoate;tert-butyl (3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylate;ethene;bis((3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl chloride);(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylic acid;(3R)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is C=C.CC(C)(C)OC(=O)[C@@H]1CCN(C(=O)OCc2ccccc2)C1.CC(C)(C)OC(=O)[C@@H]1CCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)C1.O=C(Cl)[C@@H]1CCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)C1.O=C(Cl)[C@@H]1CCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)C1.O=C(O)[C@@H]1CCN(C(=O)OCc2ccccc2)C1.O=C(O)[C@@H]1CCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)C1.O=C(OCc1ccccc1)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@@H]2CCN(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)C2)cc1OCc1ccccc1.O=C(OCc1ccccc1)c1ccc(NCc2ccc(C3CCCCC3)cc2)cc1OCc1ccccc1.

What is the InChIKey of 1-O-benzyl 3-O-tert-butyl (3R)-pyrrolidine-1,3-dicarboxylate;benzyl 4-[(4-cyclohexylphenyl)methylamino]-2-phenylmethoxybenzoate;benzyl 4-[(4-cyclohexylphenyl)methyl-[(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl]amino]-2-phenylmethoxybenzoate;tert-butyl (3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylate;ethene;bis((3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl chloride);(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylic acid;(3R)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?

The InChIKey is HBNBRZVJVVYLNS-YWCDRHTRSA-N. The full InChI is InChI=1S/C45H41F5N2O6S.C34H35NO3.C17H23NO4.C15H16F5NO4S.C13H15NO4.2C11H7ClF5NO3S.C11H8F5NO4S.C2H4/c46-38-39(47)41(49)43(42(50)40(38)48)59(55,56)51-23-22-34(26-51)44(53)52(25-29-16-18-33(19-17-29)32-14-8-3-9-15-32)35-20-21-36(45(54)58-28-31-12-6-2-7-13-31)37(24-35)57-27-30-10-4-1-5-11-30;36-34(38-25-28-12-6-2-7-13-28)32-21-20-31(22-33(32)37-24-27-10-4-1-5-11-27)35-23-26-16-18-30(19-17-26)29-14-8-3-9-15-29;1-17(2,3)22-15(19)14-9-10-18(11-14)16(20)21-12-13-7-5-4-6-8-13;1-15(2,3)25-14(22)7-4-5-21(6-7)26(23,24)13-11(19)9(17)8(16)10(18)12(13)20;15-12(16)11-6-7-14(8-11)13(17)18-9-10-4-2-1-3-5-10;2*12-11(19)4-1-2-18(3-4)22(20,21)10-8(16)6(14)5(13)7(15)9(10)17;12-5-6(13)8(15)10(9(16)7(5)14)22(20,21)17-2-1-4(3-17)11(18)19;1-2/h1-2,4-7,10-13,16-21,24,32,34H,3,8-9,14-15,22-23,25-28H2;1-2,4-7,10-13,16-22,29,35H,3,8-9,14-15,23-25H2;4-8,14H,9-12H2,1-3H3;7H,4-6H2,1-3H3;1-5,11H,6-9H2,(H,15,16);2*4H,1-3H2;4H,1-3H2,(H,18,19);1-2H2/t34-;;14-;7-;11-;3*4-;/m1.111111./s1.

What are the key properties of 1-O-benzyl 3-O-tert-butyl (3R)-pyrrolidine-1,3-dicarboxylate;benzyl 4-[(4-cyclohexylphenyl)methylamino]-2-phenylmethoxybenzoate;benzyl 4-[(4-cyclohexylphenyl)methyl-[(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl]amino]-2-phenylmethoxybenzoate;tert-butyl (3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylate;ethene;bis((3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl chloride);(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylic acid;(3R)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?

1-O-benzyl 3-O-tert-butyl (3R)-pyrrolidine-1,3-dicarboxylate;benzyl 4-[(4-cyclohexylphenyl)methylamino]-2-phenylmethoxybenzoate;benzyl 4-[(4-cyclohexylphenyl)methyl-[(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl]amino]-2-phenylmethoxybenzoate;tert-butyl (3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylate;ethene;bis((3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl chloride);(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylic acid;(3R)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 3395.22 g/mol, XLogP of 31.94, 41 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 3-O-tert-butyl (3R)-pyrrolidine-1,3-dicarboxylate;benzyl 4-[(4-cyclohexylphenyl)methylamino]-2-phenylmethoxybenzoate;benzyl 4-[(4-cyclohexylphenyl)methyl-[(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl]amino]-2-phenylmethoxybenzoate;tert-butyl (3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylate;ethene;bis((3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl chloride);(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylic acid;(3R)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 158429824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).