About tert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;methane;bis(1-methylpiperidine);1-methylpyrrolidine
tert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;methane;bis(1-methylpiperidine);1-methylpyrrolidine (PubChem CID 159267246) has the molecular formula C54H132N4O2
and a molecular weight of 869.68 g/mol. Its IUPAC name is tert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;methane;bis(1-methylpiperidine);1-methylpyrrolidine.
Molecular Properties
| Compound Name | tert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;methane;bis(1-methylpiperidine);1-methylpyrrolidine |
|---|
| PubChem CID | 159267246 |
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| Molecular Formula | C54H132N4O2 |
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| Molecular Weight | 869.68 g/mol |
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| Exact Mass | 869.04 |
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| IUPAC Name | tert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;methane;bis(1-methylpiperidine);1-methylpyrrolidine |
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| SMILES | C.C.C.C.C.C1CCCC1.C1CCCCC1.CC.CC.CC.CC.CC.CC.CC(C)(C)OC(=O)N1CCCC1.CN1CCCC1.CN1CCCCC1.CN1CCCCC1 |
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| InChI | InChI=1S/C9H17NO2.2C6H13N.C6H12.C5H11N.C5H10.6C2H6.5CH4/c1-9(2,3)12-8(11)10-6-4-5-7-10;2*1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;1-6-4-2-3-5-6;1-2-4-5-3-1;6*1-2;;;;;/h4-7H2,1-3H3;2*2-6H2,1H3;1-6H2;2-5H2,1H3;1-5H2;6*1-2H3;5*1H4 |
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| InChIKey | KXGMIBQQFRGMBH-UHFFFAOYSA-N |
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| XLogP | 18.56 |
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| TPSA | 39.26 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | |
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| Heavy Atoms | 60 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 869.68 |
| LogP ≤ 5 | 18.56 |
| 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 pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;methane;bis(1-methylpiperidine);1-methylpyrrolidine?
The IUPAC name of tert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;methane;bis(1-methylpiperidine);1-methylpyrrolidine (CID 159267246) is tert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;methane;bis(1-methylpiperidine);1-methylpyrrolidine.
What is the SMILES notation for tert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;methane;bis(1-methylpiperidine);1-methylpyrrolidine?
The canonical SMILES for tert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;methane;bis(1-methylpiperidine);1-methylpyrrolidine is C.C.C.C.C.C1CCCC1.C1CCCCC1.CC.CC.CC.CC.CC.CC.CC(C)(C)OC(=O)N1CCCC1.CN1CCCC1.CN1CCCCC1.CN1CCCCC1.
What is the InChIKey of tert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;methane;bis(1-methylpiperidine);1-methylpyrrolidine?
The InChIKey is KXGMIBQQFRGMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.2C6H13N.C6H12.C5H11N.C5H10.6C2H6.5CH4/c1-9(2,3)12-8(11)10-6-4-5-7-10;2*1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;1-6-4-2-3-5-6;1-2-4-5-3-1;6*1-2;;;;;/h4-7H2,1-3H3;2*2-6H2,1H3;1-6H2;2-5H2,1H3;1-5H2;6*1-2H3;5*1H4.
What are the key properties of tert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;methane;bis(1-methylpiperidine);1-methylpyrrolidine?
tert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;methane;bis(1-methylpiperidine);1-methylpyrrolidine has a molecular weight of 869.68 g/mol, XLogP of 18.56, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pyrrolidine-1-carboxylate;cyclohexane;cyclopentane;ethane;methane;bis(1-methylpiperidine);1-methylpyrrolidine is sourced from PubChem (CID 159267246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).