tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[3-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;bis(2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid);(3R)-pyrrolidin-3-ol

C126H164N6O30S — CID 159905108

About tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[3-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;bis(2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid);(3R)-pyrrolidin-3-ol

tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[3-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;bis(2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid);(3R)-pyrrolidin-3-ol (PubChem CID 159905108) has the molecular formula C126H164N6O30S and a molecular weight of 2274.78 g/mol. Its IUPAC name is tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[3-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;bis(2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid);(3R)-pyrrolidin-3-ol.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[3-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;bis(2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid);(3R)-pyrrolidin-3-ol
• PubChem CID: 159905108
• Molecular Formula: C126H164N6O30S
• Molecular Weight: 2274.78 g/mol
• Exact Mass: 2273.12
• IUPAC Name: tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[3-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;bis(2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid);(3R)-pyrrolidin-3-ol
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](O)C1.CC(C)(C)OC(=O)N1CC[C@@H](OS(C)(=O)=O)C1.COC(=O)C[C@@H]1COc2cc(OCc3cccc(-c4c(C)cc(O[C@H]5CCN(C(=O)OC(C)(C)C)C5)cc4C)c3)ccc21.Cc1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1.Cc1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1.O[C@@H]1CCNC1
• InChI: InChI=1S/C35H41NO7.2C34H39NO7.C10H19NO5S.C9H17NO3.C4H9NO/c1-22-14-29(42-28-12-13-36(19-28)34(38)43-35(3,4)5)15-23(2)33(22)25-9-7-8-24(16-25)20-40-27-10-11-30-26(17-32(37)39-6)21-41-31(30)18-27;2*1-21-13-28(41-27-11-12-35(18-27)33(38)42-34(3,4)5)14-22(2)32(21)24-8-6-7-23(15-24)19-39-26-9-10-29-25(16-31(36)37)20-40-30(29)17-26;1-10(2,3)15-9(12)11-6-5-8(7-11)16-17(4,13)14;1-9(2,3)13-8(12)10-5-4-7(11)6-10;6-4-1-2-5-3-4/h7-11,14-16,18,26,28H,12-13,17,19-21H2,1-6H3;2*6-10,13-15,17,25,27H,11-12,16,18-20H2,1-5H3,(H,36,37);8H,5-7H2,1-4H3;7,11H,4-6H2,1-3H3;4-6H,1-3H2/t26-,28+;2*25-,27+;8-;7-;4-/m111111/s1
• InChIKey: NWLUVSWSNAXMKG-VZDIXTISSA-N
• XLogP: 22.05
• TPSA: 427.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2274.78
LogP ≤ 5	22.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[3-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;bis(2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid);(3R)-pyrrolidin-3-ol?

The IUPAC name of tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[3-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;bis(2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid);(3R)-pyrrolidin-3-ol (CID 159905108) is tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[3-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;bis(2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid);(3R)-pyrrolidin-3-ol.

What is the SMILES notation for tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[3-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;bis(2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid);(3R)-pyrrolidin-3-ol?

The canonical SMILES for tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[3-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;bis(2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid);(3R)-pyrrolidin-3-ol is CC(C)(C)OC(=O)N1CC[C@@H](O)C1.CC(C)(C)OC(=O)N1CC[C@@H](OS(C)(=O)=O)C1.COC(=O)C[C@@H]1COc2cc(OCc3cccc(-c4c(C)cc(O[C@H]5CCN(C(=O)OC(C)(C)C)C5)cc4C)c3)ccc21.Cc1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1.Cc1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1.O[C@@H]1CCNC1.

What is the InChIKey of tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[3-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;bis(2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid);(3R)-pyrrolidin-3-ol?

The InChIKey is NWLUVSWSNAXMKG-VZDIXTISSA-N. The full InChI is InChI=1S/C35H41NO7.2C34H39NO7.C10H19NO5S.C9H17NO3.C4H9NO/c1-22-14-29(42-28-12-13-36(19-28)34(38)43-35(3,4)5)15-23(2)33(22)25-9-7-8-24(16-25)20-40-27-10-11-30-26(17-32(37)39-6)21-41-31(30)18-27;2*1-21-13-28(41-27-11-12-35(18-27)33(38)42-34(3,4)5)14-22(2)32(21)24-8-6-7-23(15-24)19-39-26-9-10-29-25(16-31(36)37)20-40-30(29)17-26;1-10(2,3)15-9(12)11-6-5-8(7-11)16-17(4,13)14;1-9(2,3)13-8(12)10-5-4-7(11)6-10;6-4-1-2-5-3-4/h7-11,14-16,18,26,28H,12-13,17,19-21H2,1-6H3;2*6-10,13-15,17,25,27H,11-12,16,18-20H2,1-5H3,(H,36,37);8H,5-7H2,1-4H3;7,11H,4-6H2,1-3H3;4-6H,1-3H2/t26-,28+;2*25-,27+;8-;7-;4-/m111111/s1.

What are the key properties of tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[3-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;bis(2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid);(3R)-pyrrolidin-3-ol?

tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[3-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;bis(2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid);(3R)-pyrrolidin-3-ol has a molecular weight of 2274.78 g/mol, XLogP of 22.05, 26 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[3-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;bis(2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid);(3R)-pyrrolidin-3-ol is sourced from PubChem (CID 159905108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).