About tert-butyl 2-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-2-[3-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]azetidine-1-carboxylate
tert-butyl 2-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-2-[3-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]azetidine-1-carboxylate (PubChem CID 67057956) has the molecular formula C27H30Cl2N4O4
and a molecular weight of 545.47 g/mol. Its IUPAC name is tert-butyl 2-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-2-[3-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]azetidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 2-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-2-[3-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]azetidine-1-carboxylate |
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| PubChem CID | 67057956 |
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| Molecular Formula | C27H30Cl2N4O4 |
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| Molecular Weight | 545.47 g/mol |
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| Exact Mass | 544.16 |
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| IUPAC Name | tert-butyl 2-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-2-[3-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]azetidine-1-carboxylate |
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| SMILES | CC(Oc1ccc(C#N)cn1)C1(C(=O)N2CCC(c3ccc(Cl)c(Cl)c3)C2)CCN1C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C27H30Cl2N4O4/c1-17(36-23-8-5-18(14-30)15-31-23)27(10-12-33(27)25(35)37-26(2,3)4)24(34)32-11-9-20(16-32)19-6-7-21(28)22(29)13-19/h5-8,13,15,17,20H,9-12,16H2,1-4H3 |
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| InChIKey | QBTNPEBSALDWOG-UHFFFAOYSA-N |
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| XLogP | 5.42 |
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| TPSA | 95.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.47 |
| LogP ≤ 5 | 5.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-2-[3-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-2-[3-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]azetidine-1-carboxylate (CID 67057956) is tert-butyl 2-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-2-[3-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-2-[3-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-2-[3-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]azetidine-1-carboxylate is CC(Oc1ccc(C#N)cn1)C1(C(=O)N2CCC(c3ccc(Cl)c(Cl)c3)C2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-2-[3-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]azetidine-1-carboxylate?
The InChIKey is QBTNPEBSALDWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O4/c1-17(36-23-8-5-18(14-30)15-31-23)27(10-12-33(27)25(35)37-26(2,3)4)24(34)32-11-9-20(16-32)19-6-7-21(28)22(29)13-19/h5-8,13,15,17,20H,9-12,16H2,1-4H3.
What are the key properties of tert-butyl 2-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-2-[3-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]azetidine-1-carboxylate?
tert-butyl 2-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-2-[3-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]azetidine-1-carboxylate has a molecular weight of 545.47 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-2-[3-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]azetidine-1-carboxylate is sourced from PubChem (CID 67057956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).