About tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]indol-1-yl]piperidine-1-carboxylate
tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]indol-1-yl]piperidine-1-carboxylate (PubChem CID 66813201) has the molecular formula C31H38FN3O4
and a molecular weight of 535.66 g/mol. Its IUPAC name is tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]indol-1-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]indol-1-yl]piperidine-1-carboxylate |
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| PubChem CID | 66813201 |
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| Molecular Formula | C31H38FN3O4 |
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| Molecular Weight | 535.66 g/mol |
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| Exact Mass | 535.28 |
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| IUPAC Name | tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]indol-1-yl]piperidine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCC(n2cc(C[C@@H]3CCCN3C(=O)OCc3ccccc3)c3ccc(F)cc32)CC1 |
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| InChI | InChI=1S/C31H38FN3O4/c1-31(2,3)39-29(36)33-16-13-25(14-17-33)35-20-23(27-12-11-24(32)19-28(27)35)18-26-10-7-15-34(26)30(37)38-21-22-8-5-4-6-9-22/h4-6,8-9,11-12,19-20,25-26H,7,10,13-18,21H2,1-3H3/t26-/m0/s1 |
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| InChIKey | XWIPAMCJRMFBNW-SANMLTNESA-N |
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| XLogP | 6.70 |
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| TPSA | 64.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 535.66 |
| LogP ≤ 5 | 6.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]indol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]indol-1-yl]piperidine-1-carboxylate (CID 66813201) is tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]indol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]indol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]indol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(C[C@@H]3CCCN3C(=O)OCc3ccccc3)c3ccc(F)cc32)CC1.
What is the InChIKey of tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]indol-1-yl]piperidine-1-carboxylate?
The InChIKey is XWIPAMCJRMFBNW-SANMLTNESA-N. The full InChI is InChI=1S/C31H38FN3O4/c1-31(2,3)39-29(36)33-16-13-25(14-17-33)35-20-23(27-12-11-24(32)19-28(27)35)18-26-10-7-15-34(26)30(37)38-21-22-8-5-4-6-9-22/h4-6,8-9,11-12,19-20,25-26H,7,10,13-18,21H2,1-3H3/t26-/m0/s1.
What are the key properties of tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]indol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]indol-1-yl]piperidine-1-carboxylate has a molecular weight of 535.66 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]indol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66813201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).