About tert-butyl 2-[2-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
tert-butyl 2-[2-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 54591079) has the molecular formula C26H40N6O3
and a molecular weight of 484.65 g/mol. Its IUPAC name is tert-butyl 2-[2-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 2-[2-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate |
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| PubChem CID | 54591079 |
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| Molecular Formula | C26H40N6O3 |
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| Molecular Weight | 484.65 g/mol |
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| Exact Mass | 484.32 |
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| IUPAC Name | tert-butyl 2-[2-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate |
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| SMILES | C[C@H]1CCCN1[C@H]1CCN(c2ncc(N3CCC4(CCN(C(=O)OC(C)(C)C)CC4)C3=O)cn2)C1 |
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| InChI | InChI=1S/C26H40N6O3/c1-19-6-5-11-31(19)20-7-12-30(18-20)23-27-16-21(17-28-23)32-15-10-26(22(32)33)8-13-29(14-9-26)24(34)35-25(2,3)4/h16-17,19-20H,5-15,18H2,1-4H3/t19-,20-/m0/s1 |
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| InChIKey | VHORAPZFCRPSQS-PMACEKPBSA-N |
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| XLogP | 3.29 |
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| TPSA | 82.11 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 484.65 |
| LogP ≤ 5 | 3.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze tert-butyl 2-[2-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[2-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 54591079) is tert-butyl 2-[2-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate is C[C@H]1CCCN1[C@H]1CCN(c2ncc(N3CCC4(CCN(C(=O)OC(C)(C)C)CC4)C3=O)cn2)C1.
What is the InChIKey of tert-butyl 2-[2-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is VHORAPZFCRPSQS-PMACEKPBSA-N. The full InChI is InChI=1S/C26H40N6O3/c1-19-6-5-11-31(19)20-7-12-30(18-20)23-27-16-21(17-28-23)32-15-10-26(22(32)33)8-13-29(14-9-26)24(34)35-25(2,3)4/h16-17,19-20H,5-15,18H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of tert-butyl 2-[2-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 2-[2-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 484.65 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 54591079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).