About tert-butyl 3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylate
tert-butyl 3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylate (PubChem CID 59509271) has the molecular formula C24H34ClN3O5
and a molecular weight of 480.01 g/mol. Its IUPAC name is tert-butyl 3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylate |
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| PubChem CID | 59509271 |
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| Molecular Formula | C24H34ClN3O5 |
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| Molecular Weight | 480.01 g/mol |
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| Exact Mass | 479.22 |
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| IUPAC Name | tert-butyl 3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylate |
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| SMILES | COCCCc1cc(CN(C(=O)C2CN(C(=O)OC(C)(C)C)CCC2=O)C2CC2)c(Cl)cn1 |
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| InChI | InChI=1S/C24H34ClN3O5/c1-24(2,3)33-23(31)27-10-9-21(29)19(15-27)22(30)28(18-7-8-18)14-16-12-17(6-5-11-32-4)26-13-20(16)25/h12-13,18-19H,5-11,14-15H2,1-4H3 |
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| InChIKey | WVPOLTCRUNILIS-UHFFFAOYSA-N |
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| XLogP | 3.63 |
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| TPSA | 89.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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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 | 480.01 |
| LogP ≤ 5 | 3.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylate (CID 59509271) is tert-butyl 3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylate is COCCCc1cc(CN(C(=O)C2CN(C(=O)OC(C)(C)C)CCC2=O)C2CC2)c(Cl)cn1.
What is the InChIKey of tert-butyl 3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylate?
The InChIKey is WVPOLTCRUNILIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN3O5/c1-24(2,3)33-23(31)27-10-9-21(29)19(15-27)22(30)28(18-7-8-18)14-16-12-17(6-5-11-32-4)26-13-20(16)25/h12-13,18-19H,5-11,14-15H2,1-4H3.
What are the key properties of tert-butyl 3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylate?
tert-butyl 3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylate has a molecular weight of 480.01 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 59509271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).