About tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate
tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate (PubChem CID 59651717) has the molecular formula C28H36FN3O5
and a molecular weight of 513.61 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate |
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| PubChem CID | 59651717 |
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| Molecular Formula | C28H36FN3O5 |
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| Molecular Weight | 513.61 g/mol |
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| Exact Mass | 513.26 |
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| IUPAC Name | tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate |
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| SMILES | COc1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@@H](Cc2ccccc2F)NC(=O)OC(C)(C)C)c1 |
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| InChI | InChI=1S/C28H36FN3O5/c1-28(2,3)37-27(35)31-21(15-19-9-5-6-13-24(19)29)17-25(33)32-14-8-11-22(32)18-30-26(34)20-10-7-12-23(16-20)36-4/h5-7,9-10,12-13,16,21-22H,8,11,14-15,17-18H2,1-4H3,(H,30,34)(H,31,35)/t21-,22+/m1/s1 |
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| InChIKey | FEGUSSGBNBNPNJ-YADHBBJMSA-N |
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| XLogP | 4.08 |
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| TPSA | 96.97 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.61 |
| LogP ≤ 5 | 4.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate (CID 59651717) is tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate is COc1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@@H](Cc2ccccc2F)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate?
The InChIKey is FEGUSSGBNBNPNJ-YADHBBJMSA-N. The full InChI is InChI=1S/C28H36FN3O5/c1-28(2,3)37-27(35)31-21(15-19-9-5-6-13-24(19)29)17-25(33)32-14-8-11-22(32)18-30-26(34)20-10-7-12-23(16-20)36-4/h5-7,9-10,12-13,16,21-22H,8,11,14-15,17-18H2,1-4H3,(H,30,34)(H,31,35)/t21-,22+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate has a molecular weight of 513.61 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-[[(3-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59651717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).