(2S)-2-amino-3-methyl-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;tert-butyl (2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine

C134H174N10O24 — CID 158190721

About (2S)-2-amino-3-methyl-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;tert-butyl (2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine

(2S)-2-amino-3-methyl-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;tert-butyl (2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine (PubChem CID 158190721) has the molecular formula C134H174N10O24 and a molecular weight of 2308.91 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;tert-butyl (2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine.

Molecular Properties

• Compound Name: (2S)-2-amino-3-methyl-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;tert-butyl (2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine
• PubChem CID: 158190721
• Molecular Formula: C134H174N10O24
• Molecular Weight: 2308.91 g/mol
• Exact Mass: 2307.27
• IUPAC Name: (2S)-2-amino-3-methyl-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;tert-butyl (2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1CO.CC(C)(C)OC(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1COc1ccccc1.CC(C)[C@H](N)C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1COc1ccccc1.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1COc1ccccc1.CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1COc1ccccc1.c1ccc(OC[C@@H]2C[C@H](Oc3ccccc3)CN2)cc1
• InChI: InChI=1S/C30H41N3O6.C27H36N2O5.C22H28N2O3.C22H27NO4.C17H19NO2.C16H23NO4/c1-20(2)26(32-27(34)21(3)31-29(36)39-30(4,5)6)28(35)33-18-25(38-24-15-11-8-12-16-24)17-22(33)19-37-23-13-9-7-10-14-23;1-19(2)24(28-26(31)34-27(3,4)5)25(30)29-17-23(33-22-14-10-7-11-15-22)16-20(29)18-32-21-12-8-6-9-13-21;1-16(2)21(23)22(25)24-14-20(27-19-11-7-4-8-12-19)13-17(24)15-26-18-9-5-3-6-10-18;1-22(2,3)27-21(24)23-15-20(26-19-12-8-5-9-13-19)14-17(23)16-25-18-10-6-4-7-11-18;1-3-7-15(8-4-1)19-13-14-11-17(12-18-14)20-16-9-5-2-6-10-16;1-16(2,3)21-15(19)17-10-14(9-12(17)11-18)20-13-7-5-4-6-8-13/h7-16,20-22,25-26H,17-19H2,1-6H3,(H,31,36)(H,32,34);6-15,19-20,23-24H,16-18H2,1-5H3,(H,28,31);3-12,16-17,20-21H,13-15,23H2,1-2H3;4-13,17,20H,14-16H2,1-3H3;1-10,14,17-18H,11-13H2;4-8,12,14,18H,9-11H2,1-3H3/t21-,22-,25-,26-;20-,23-,24-;17-,20-,21-;17-,20-;14-,17-;12-,14-/m000000/s1
• InChIKey: FZSIOTUPUIFCDS-VLCNDYIOSA-N
• XLogP: 21.76
• TPSA: 385.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 38
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2308.91
LogP ≤ 5	21.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;tert-butyl (2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine?

The IUPAC name of (2S)-2-amino-3-methyl-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;tert-butyl (2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine (CID 158190721) is (2S)-2-amino-3-methyl-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;tert-butyl (2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine.

What is the SMILES notation for (2S)-2-amino-3-methyl-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;tert-butyl (2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine?

The canonical SMILES for (2S)-2-amino-3-methyl-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;tert-butyl (2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine is CC(C)(C)OC(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1CO.CC(C)(C)OC(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1COc1ccccc1.CC(C)[C@H](N)C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1COc1ccccc1.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1COc1ccccc1.CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1COc1ccccc1.c1ccc(OC[C@@H]2C[C@H](Oc3ccccc3)CN2)cc1.

What is the InChIKey of (2S)-2-amino-3-methyl-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;tert-butyl (2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine?

The InChIKey is FZSIOTUPUIFCDS-VLCNDYIOSA-N. The full InChI is InChI=1S/C30H41N3O6.C27H36N2O5.C22H28N2O3.C22H27NO4.C17H19NO2.C16H23NO4/c1-20(2)26(32-27(34)21(3)31-29(36)39-30(4,5)6)28(35)33-18-25(38-24-15-11-8-12-16-24)17-22(33)19-37-23-13-9-7-10-14-23;1-19(2)24(28-26(31)34-27(3,4)5)25(30)29-17-23(33-22-14-10-7-11-15-22)16-20(29)18-32-21-12-8-6-9-13-21;1-16(2)21(23)22(25)24-14-20(27-19-11-7-4-8-12-19)13-17(24)15-26-18-9-5-3-6-10-18;1-22(2,3)27-21(24)23-15-20(26-19-12-8-5-9-13-19)14-17(23)16-25-18-10-6-4-7-11-18;1-3-7-15(8-4-1)19-13-14-11-17(12-18-14)20-16-9-5-2-6-10-16;1-16(2,3)21-15(19)17-10-14(9-12(17)11-18)20-13-7-5-4-6-8-13/h7-16,20-22,25-26H,17-19H2,1-6H3,(H,31,36)(H,32,34);6-15,19-20,23-24H,16-18H2,1-5H3,(H,28,31);3-12,16-17,20-21H,13-15,23H2,1-2H3;4-13,17,20H,14-16H2,1-3H3;1-10,14,17-18H,11-13H2;4-8,12,14,18H,9-11H2,1-3H3/t21-,22-,25-,26-;20-,23-,24-;17-,20-,21-;17-,20-;14-,17-;12-,14-/m000000/s1.

What are the key properties of (2S)-2-amino-3-methyl-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;tert-butyl (2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine?

(2S)-2-amino-3-methyl-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;tert-butyl (2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine has a molecular weight of 2308.91 g/mol, XLogP of 21.76, 38 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-methyl-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;tert-butyl (2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine is sourced from PubChem (CID 158190721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).