Tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
C37H50FN3O4Si — CID 140734321
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1cncc(F)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H50FN3O4Si/c1-36(2,3)44-35(43)41-31(19-20-32(41)33(28-13-11-10-12-14-28)45-46(8,9)37(4,5)6)22-26-15-17-29(18-16-26)34(42)40(7)25-27-21-30(38)24-39-23-27/h10-18,21,23-24,31-33H,19-20,22,25H2,1-9H3/t31-,32+,33+/m0/s1
InChIKeyBPBLPYMDAXOJGK-WIHCDAFUSA-N
MW647.91 g/mol
LogP8.57
Rot. Bonds9
About Tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
Tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 140734321) has the molecular formula C37H50FN3O4Si and a molecular weight of 647.91 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | Tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate |
|---|---|
| PubChem CID | 140734321 |
| Molecular Formula | C37H50FN3O4Si |
| Molecular Weight | 647.91 g/mol |
| Exact Mass | 647.36 |
| IUPAC Name | tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate |
| SMILES | CN(Cc1cncc(F)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)N2C(=O)OC(C)(C)C)cc1 |
| InChI | InChI=1S/C37H50FN3O4Si/c1-36(2,3)44-35(43)41-31(19-20-32(41)33(28-13-11-10-12-14-28)45-46(8,9)37(4,5)6)22-26-15-17-29(18-16-26)34(42)40(7)25-27-21-30(38)24-39-23-27/h10-18,21,23-24,31-33H,19-20,22,25H2,1-9H3/t31-,32+,33+/m0/s1 |
| InChIKey | BPBLPYMDAXOJGK-WIHCDAFUSA-N |
| XLogP | 8.57 |
| TPSA | 71.97 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 5 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 46 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 647.91 |
| LogP ≤ 5 | 8.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of Tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (CID 140734321) is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for Tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for Tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is CN(Cc1cncc(F)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of Tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is BPBLPYMDAXOJGK-WIHCDAFUSA-N. The full InChI is InChI=1S/C37H50FN3O4Si/c1-36(2,3)44-35(43)41-31(19-20-32(41)33(28-13-11-10-12-14-28)45-46(8,9)37(4,5)6)22-26-15-17-29(18-16-26)34(42)40(7)25-27-21-30(38)24-39-23-27/h10-18,21,23-24,31-33H,19-20,22,25H2,1-9H3/t31-,32+,33+/m0/s1.
What are the key properties of Tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
Tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 647.91 g/mol, XLogP of 8.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140734321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 140734321 — identifiers, structure, computed properties (public domain)
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