3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate;4-O-benzyl 1-O-ethyl (E)-but-2-enedioate;1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate;(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid

C92H120N6O30 — CID 158136738

IUPAC3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate;4-O-benzyl 1-O-ethyl (E)-but-2-enedioate;1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate;(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCc2ccccc2)[C@H](C(=O)O)C1.CCOC(=O)/C=C/C(=O)O.CCOC(=O)/C=C/C(=O)OCc1ccccc1.CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O.CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)OCc1ccccc1.CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO4.C20H28N2O6.C18H24N2O6.C13H21NO6.C13H14O4.C6H8O4/c1-2-26-21(24)19-14-23(13-17-9-5-3-6-10-17)15-20(19)22(25)27-16-18-11-7-4-8-12-18;1-5-26-17(23)15-11-22(19(25)28-20(2,3)4)12-16(15)21-18(24)27-13-14-9-7-6-8-10-14;1-18(2,3)26-17(24)20-9-13(15(21)22)14(10-20)19-16(23)25-11-12-7-5-4-6-8-12;1-5-19-11(17)9-7-14(6-8(9)10(15)16)12(18)20-13(2,3)4;1-2-16-12(14)8-9-13(15)17-10-11-6-4-3-5-7-11;1-2-10-6(9)4-3-5(7)8/h3-12,19-20H,2,13-16H2,1H3;6-10,15-16H,5,11-13H2,1-4H3,(H,21,24);4-8,13-14H,9-11H2,1-3H3,(H,19,23)(H,21,22);8-9H,5-7H2,1-4H3,(H,15,16);3-9H,2,10H2,1H3;3-4H,2H2,1H3,(H,7,8)/b;;;;9-8+;4-3+/t19-,20-;15-,16-;13-,14-;8-,9-;;/m1111../s1
InChIKeyFTKYLQCKRPVMRZ-SOZQRPJUSA-N
MW1789.98 g/mol
LogP11.14
Rot. Bonds27

About 3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate;4-O-benzyl 1-O-ethyl (E)-but-2-enedioate;1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate;(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid

3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate;4-O-benzyl 1-O-ethyl (E)-but-2-enedioate;1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate;(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid (PubChem CID 158136738) has the molecular formula C92H120N6O30 and a molecular weight of 1789.98 g/mol. Its IUPAC name is 3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate;4-O-benzyl 1-O-ethyl (E)-but-2-enedioate;1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate;(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate;4-O-benzyl 1-O-ethyl (E)-but-2-enedioate;1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate;(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
PubChem CID158136738
Molecular FormulaC92H120N6O30
Molecular Weight1789.98 g/mol
Exact Mass1788.80
IUPAC Name3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate;4-O-benzyl 1-O-ethyl (E)-but-2-enedioate;1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate;(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCc2ccccc2)[C@H](C(=O)O)C1.CCOC(=O)/C=C/C(=O)O.CCOC(=O)/C=C/C(=O)OCc1ccccc1.CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O.CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)OCc1ccccc1.CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO4.C20H28N2O6.C18H24N2O6.C13H21NO6.C13H14O4.C6H8O4/c1-2-26-21(24)19-14-23(13-17-9-5-3-6-10-17)15-20(19)22(25)27-16-18-11-7-4-8-12-18;1-5-26-17(23)15-11-22(19(25)28-20(2,3)4)12-16(15)21-18(24)27-13-14-9-7-6-8-10-14;1-18(2,3)26-17(24)20-9-13(15(21)22)14(10-20)19-16(23)25-11-12-7-5-4-6-8-12;1-5-19-11(17)9-7-14(6-8(9)10(15)16)12(18)20-13(2,3)4;1-2-16-12(14)8-9-13(15)17-10-11-6-4-3-5-7-11;1-2-10-6(9)4-3-5(7)8/h3-12,19-20H,2,13-16H2,1H3;6-10,15-16H,5,11-13H2,1-4H3,(H,21,24);4-8,13-14H,9-11H2,1-3H3,(H,19,23)(H,21,22);8-9H,5-7H2,1-4H3,(H,15,16);3-9H,2,10H2,1H3;3-4H,2H2,1H3,(H,7,8)/b;;;;9-8+;4-3+/t19-,20-;15-,16-;13-,14-;8-,9-;;/m1111../s1
InChIKeyFTKYLQCKRPVMRZ-SOZQRPJUSA-N
XLogP11.14
TPSA464.52 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001789.98
LogP ≤ 511.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate;4-O-benzyl 1-O-ethyl (E)-but-2-enedioate;1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate;(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate;4-O-benzyl 1-O-ethyl (E)-but-2-enedioate;1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate;(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate;4-O-benzyl 1-O-ethyl (E)-but-2-enedioate;1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate;(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid (CID 158136738) is 3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate;4-O-benzyl 1-O-ethyl (E)-but-2-enedioate;1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate;(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate;4-O-benzyl 1-O-ethyl (E)-but-2-enedioate;1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate;(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate;4-O-benzyl 1-O-ethyl (E)-but-2-enedioate;1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate;(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCc2ccccc2)[C@H](C(=O)O)C1.CCOC(=O)/C=C/C(=O)O.CCOC(=O)/C=C/C(=O)OCc1ccccc1.CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O.CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)OCc1ccccc1.CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate;4-O-benzyl 1-O-ethyl (E)-but-2-enedioate;1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate;(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid?
The InChIKey is FTKYLQCKRPVMRZ-SOZQRPJUSA-N. The full InChI is InChI=1S/C22H25NO4.C20H28N2O6.C18H24N2O6.C13H21NO6.C13H14O4.C6H8O4/c1-2-26-21(24)19-14-23(13-17-9-5-3-6-10-17)15-20(19)22(25)27-16-18-11-7-4-8-12-18;1-5-26-17(23)15-11-22(19(25)28-20(2,3)4)12-16(15)21-18(24)27-13-14-9-7-6-8-10-14;1-18(2,3)26-17(24)20-9-13(15(21)22)14(10-20)19-16(23)25-11-12-7-5-4-6-8-12;1-5-19-11(17)9-7-14(6-8(9)10(15)16)12(18)20-13(2,3)4;1-2-16-12(14)8-9-13(15)17-10-11-6-4-3-5-7-11;1-2-10-6(9)4-3-5(7)8/h3-12,19-20H,2,13-16H2,1H3;6-10,15-16H,5,11-13H2,1-4H3,(H,21,24);4-8,13-14H,9-11H2,1-3H3,(H,19,23)(H,21,22);8-9H,5-7H2,1-4H3,(H,15,16);3-9H,2,10H2,1H3;3-4H,2H2,1H3,(H,7,8)/b;;;;9-8+;4-3+/t19-,20-;15-,16-;13-,14-;8-,9-;;/m1111../s1.
What are the key properties of 3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate;4-O-benzyl 1-O-ethyl (E)-but-2-enedioate;1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate;(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid?
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate;4-O-benzyl 1-O-ethyl (E)-but-2-enedioate;1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate;(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid has a molecular weight of 1789.98 g/mol, XLogP of 11.14, 27 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate;4-O-benzyl 1-O-ethyl (E)-but-2-enedioate;1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate;(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 158136738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).