tert-butyl (2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[(E)-3-hydroxyprop-1-enyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2R,4S)-2-(3-hydroxypropyl)-4-phenoxypyrrolidine-1-carboxylate;(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine;(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-2,3-dimethylbutan-1-one

C110H151N5O17 — CID 158312367

About tert-butyl (2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[(E)-3-hydroxyprop-1-enyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2R,4S)-2-(3-hydroxypropyl)-4-phenoxypyrrolidine-1-carboxylate;(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine;(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-2,3-dimethylbutan-1-one

tert-butyl (2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[(E)-3-hydroxyprop-1-enyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2R,4S)-2-(3-hydroxypropyl)-4-phenoxypyrrolidine-1-carboxylate;(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine;(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-2,3-dimethylbutan-1-one (PubChem CID 158312367) has the molecular formula C110H151N5O17 and a molecular weight of 1815.44 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[(E)-3-hydroxyprop-1-enyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2R,4S)-2-(3-hydroxypropyl)-4-phenoxypyrrolidine-1-carboxylate;(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine;(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-2,3-dimethylbutan-1-one.

Molecular Properties

• Compound Name: tert-butyl (2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[(E)-3-hydroxyprop-1-enyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2R,4S)-2-(3-hydroxypropyl)-4-phenoxypyrrolidine-1-carboxylate;(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine;(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-2,3-dimethylbutan-1-one
• PubChem CID: 158312367
• Molecular Formula: C110H151N5O17
• Molecular Weight: 1815.44 g/mol
• Exact Mass: 1814.11
• IUPAC Name: tert-butyl (2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[(E)-3-hydroxyprop-1-enyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2R,4S)-2-(3-hydroxypropyl)-4-phenoxypyrrolidine-1-carboxylate;(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine;(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-2,3-dimethylbutan-1-one
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1/C=C/CO.CC(C)(C)OC(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1CCCO.CCc1ccccc1OCCC[C@@H]1C[C@H](Oc2ccccc2)CN1.CCc1ccccc1OCCC[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)OC(C)(C)C.CCc1ccccc1OCCC[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@@H](C)C(C)C
• InChI: InChI=1S/C27H37NO3.C26H35NO4.C21H27NO2.C18H27NO4.C18H25NO4/c1-5-22-12-9-10-16-26(22)30-17-11-13-23-18-25(31-24-14-7-6-8-15-24)19-28(23)27(29)21(4)20(2)3;1-5-20-12-9-10-16-24(20)29-17-11-13-21-18-23(30-22-14-7-6-8-15-22)19-27(21)25(28)31-26(2,3)4;1-2-17-9-6-7-13-21(17)23-14-8-10-18-15-20(16-22-18)24-19-11-4-3-5-12-19;2*1-18(2,3)23-17(21)19-13-16(12-14(19)8-7-11-20)22-15-9-5-4-6-10-15/h6-10,12,14-16,20-21,23,25H,5,11,13,17-19H2,1-4H3;6-10,12,14-16,21,23H,5,11,13,17-19H2,1-4H3;3-7,9,11-13,18,20,22H,2,8,10,14-16H2,1H3;4-6,9-10,14,16,20H,7-8,11-13H2,1-3H3;4-10,14,16,20H,11-13H2,1-3H3/b;;;;8-7+/t21-,23+,25-;21-,23+;18-,20+;2*14-,16+/m01111/s1
• InChIKey: GNVIKHOKBPVSOY-BVSPWNDNSA-N
• XLogP: 22.04
• TPSA: 235.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1815.44
LogP ≤ 5	22.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[(E)-3-hydroxyprop-1-enyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2R,4S)-2-(3-hydroxypropyl)-4-phenoxypyrrolidine-1-carboxylate;(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine;(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-2,3-dimethylbutan-1-one?

The IUPAC name of tert-butyl (2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[(E)-3-hydroxyprop-1-enyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2R,4S)-2-(3-hydroxypropyl)-4-phenoxypyrrolidine-1-carboxylate;(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine;(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-2,3-dimethylbutan-1-one (CID 158312367) is tert-butyl (2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[(E)-3-hydroxyprop-1-enyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2R,4S)-2-(3-hydroxypropyl)-4-phenoxypyrrolidine-1-carboxylate;(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine;(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-2,3-dimethylbutan-1-one.

What is the SMILES notation for tert-butyl (2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[(E)-3-hydroxyprop-1-enyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2R,4S)-2-(3-hydroxypropyl)-4-phenoxypyrrolidine-1-carboxylate;(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine;(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-2,3-dimethylbutan-1-one?

The canonical SMILES for tert-butyl (2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[(E)-3-hydroxyprop-1-enyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2R,4S)-2-(3-hydroxypropyl)-4-phenoxypyrrolidine-1-carboxylate;(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine;(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-2,3-dimethylbutan-1-one is CC(C)(C)OC(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1/C=C/CO.CC(C)(C)OC(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1CCCO.CCc1ccccc1OCCC[C@@H]1C[C@H](Oc2ccccc2)CN1.CCc1ccccc1OCCC[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)OC(C)(C)C.CCc1ccccc1OCCC[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@@H](C)C(C)C.

What is the InChIKey of tert-butyl (2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[(E)-3-hydroxyprop-1-enyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2R,4S)-2-(3-hydroxypropyl)-4-phenoxypyrrolidine-1-carboxylate;(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine;(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-2,3-dimethylbutan-1-one?

The InChIKey is GNVIKHOKBPVSOY-BVSPWNDNSA-N. The full InChI is InChI=1S/C27H37NO3.C26H35NO4.C21H27NO2.C18H27NO4.C18H25NO4/c1-5-22-12-9-10-16-26(22)30-17-11-13-23-18-25(31-24-14-7-6-8-15-24)19-28(23)27(29)21(4)20(2)3;1-5-20-12-9-10-16-24(20)29-17-11-13-21-18-23(30-22-14-7-6-8-15-22)19-27(21)25(28)31-26(2,3)4;1-2-17-9-6-7-13-21(17)23-14-8-10-18-15-20(16-22-18)24-19-11-4-3-5-12-19;2*1-18(2,3)23-17(21)19-13-16(12-14(19)8-7-11-20)22-15-9-5-4-6-10-15/h6-10,12,14-16,20-21,23,25H,5,11,13,17-19H2,1-4H3;6-10,12,14-16,21,23H,5,11,13,17-19H2,1-4H3;3-7,9,11-13,18,20,22H,2,8,10,14-16H2,1H3;4-6,9-10,14,16,20H,7-8,11-13H2,1-3H3;4-10,14,16,20H,11-13H2,1-3H3/b;;;;8-7+/t21-,23+,25-;21-,23+;18-,20+;2*14-,16+/m01111/s1.

What are the key properties of tert-butyl (2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[(E)-3-hydroxyprop-1-enyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2R,4S)-2-(3-hydroxypropyl)-4-phenoxypyrrolidine-1-carboxylate;(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine;(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-2,3-dimethylbutan-1-one?

tert-butyl (2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[(E)-3-hydroxyprop-1-enyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2R,4S)-2-(3-hydroxypropyl)-4-phenoxypyrrolidine-1-carboxylate;(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine;(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-2,3-dimethylbutan-1-one has a molecular weight of 1815.44 g/mol, XLogP of 22.04, 35 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[(E)-3-hydroxyprop-1-enyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2R,4S)-2-(3-hydroxypropyl)-4-phenoxypyrrolidine-1-carboxylate;(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine;(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-2,3-dimethylbutan-1-one is sourced from PubChem (CID 158312367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).