2-O-ethyl 1-O-prop-2-enyl (2S,3R,4R,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-1,2-dicarboxylate

C34H47N3O7 — CID 140857463

About 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4R,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-1,2-dicarboxylate

2-O-ethyl 1-O-prop-2-enyl (2S,3R,4R,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 140857463) has the molecular formula C34H47N3O7 and a molecular weight of 609.76 g/mol. Its IUPAC name is 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4R,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4R,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-1,2-dicarboxylate
• PubChem CID: 140857463
• Molecular Formula: C34H47N3O7
• Molecular Weight: 609.76 g/mol
• Exact Mass: 609.34
• IUPAC Name: 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4R,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-1,2-dicarboxylate
• SMILES: C=CCOC(=O)N1[C@H](C(=O)OCC)[C@@H](C(C)(C)C)[C@@H](OCc2cc(C3CCC3)cnc2OC)[C@@H]1c1cccnc1OC(C)C
• InChI: InChI=1S/C34H47N3O7/c1-9-17-42-33(39)37-27(25-15-12-16-35-31(25)44-21(3)4)29(26(34(5,6)7)28(37)32(38)41-10-2)43-20-24-18-23(22-13-11-14-22)19-36-30(24)40-8/h9,12,15-16,18-19,21-22,26-29H,1,10-11,13-14,17,20H2,2-8H3/t26-,27+,28+,29-/m1/s1
• InChIKey: REWRAUWFQIMSLD-GIFPIDKJSA-N
• XLogP: 6.40
• TPSA: 109.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.76
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4R,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4R,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-1,2-dicarboxylate (CID 140857463) is 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4R,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4R,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4R,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-1,2-dicarboxylate is C=CCOC(=O)N1[C@H](C(=O)OCC)[C@@H](C(C)(C)C)[C@@H](OCc2cc(C3CCC3)cnc2OC)[C@@H]1c1cccnc1OC(C)C.

What is the InChIKey of 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4R,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-1,2-dicarboxylate?

The InChIKey is REWRAUWFQIMSLD-GIFPIDKJSA-N. The full InChI is InChI=1S/C34H47N3O7/c1-9-17-42-33(39)37-27(25-15-12-16-35-31(25)44-21(3)4)29(26(34(5,6)7)28(37)32(38)41-10-2)43-20-24-18-23(22-13-11-14-22)19-36-30(24)40-8/h9,12,15-16,18-19,21-22,26-29H,1,10-11,13-14,17,20H2,2-8H3/t26-,27+,28+,29-/m1/s1.

What are the key properties of 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4R,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-1,2-dicarboxylate?

2-O-ethyl 1-O-prop-2-enyl (2S,3R,4R,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 609.76 g/mol, XLogP of 6.40, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4R,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 140857463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).