Tert-butyl N-[2-oxo-2-(propan-2-ylamino)ethyl]carbamate;tert-butyl N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate;3-methoxy-5-propan-2-yl-1,2-oxazole;4-methoxy-1-propan-2-ylpyrazole;bis(3-methyl-5-propan-2-yl-1,2-oxazole);4-methyl-1-propan-2-ylpyrazole;3-methyl-1-propan-2-yl-2H-pyrrol-5-one;4-phenoxy-1-propan-2-ylpyrazole;2-phenyl-N-propan-2-ylacetamide;bis(4-phenyl-1-propan-2-ylpyrazole);2-(1-propan-2-ylpyrazol-4-yl)pyridine;3-(1-propan-2-ylpyrazol-4-yl)pyridine
C133H195N25O14 — CID 159258783
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl N-[2-oxo-2-(propan-2-ylamino)ethyl]carbamate;tert-butyl N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate;3-methoxy-5-propan-2-yl-1,2-oxazole;4-methoxy-1-propan-2-ylpyrazole;bis(3-methyl-5-propan-2-yl-1,2-oxazole);4-methyl-1-propan-2-ylpyrazole;3-methyl-1-propan-2-yl-2H-pyrrol-5-one;4-phenoxy-1-propan-2-ylpyrazole;2-phenyl-N-propan-2-ylacetamide;bis(4-phenyl-1-propan-2-ylpyrazole);2-(1-propan-2-ylpyrazol-4-yl)pyridine;3-(1-propan-2-ylpyrazol-4-yl)pyridine
SMILESCC(C)NC(=O)C(C)NC(=O)OC(C)(C)C.CC(C)NC(=O)CNC(=O)OC(C)(C)C.CC(C)NC(=O)Cc1ccccc1.CC(C)n1cc(-c2ccccc2)cn1.CC(C)n1cc(-c2ccccc2)cn1.CC(C)n1cc(-c2ccccn2)cn1.CC(C)n1cc(-c2cccnc2)cn1.CC(C)n1cc(Oc2ccccc2)cn1.CC1=CC(=O)N(C(C)C)C1.COc1cc(C(C)C)on1.COc1cnn(C(C)C)c1.Cc1cc(C(C)C)on1.Cc1cc(C(C)C)on1.Cc1cnn(C(C)C)c1
InChIInChI=1S/C12H14N2O.2C12H14N2.2C11H13N3.C11H22N2O3.C11H15NO.C10H20N2O3.C8H13NO.C7H12N2O.C7H12N2.C7H11NO2.2C7H11NO/c1-10(2)14-9-12(8-13-14)15-11-6-4-3-5-7-11;2*1-10(2)14-9-12(8-13-14)11-6-4-3-5-7-11;1-9(2)14-8-11(7-13-14)10-4-3-5-12-6-10;1-9(2)14-8-10(7-13-14)11-5-3-4-6-12-11;1-7(2)12-9(14)8(3)13-10(15)16-11(4,5)6;1-9(2)12-11(13)8-10-6-4-3-5-7-10;1-7(2)12-8(13)6-11-9(14)15-10(3,4)5;1-6(2)9-5-7(3)4-8(9)10;1-6(2)9-5-7(10-3)4-8-9;1-6(2)9-5-7(3)4-8-9;1-5(2)6-4-7(9-3)8-10-6;2*1-5(2)7-4-6(3)8-9-7/h3-10H,1-2H3;2*3-10H,1-2H3;2*3-9H,1-2H3;7-8H,1-6H3,(H,12,14)(H,13,15);3-7,9H,8H2,1-2H3,(H,12,13);7H,6H2,1-5H3,(H,11,14)(H,12,13);4,6H,5H2,1-3H3;4-6H,1-3H3;4-6H,1-3H3;4-5H,1-3H3;2*4-5H,1-3H3
InChIKeyKWFXGKUEGINUAM-UHFFFAOYSA-N
MW2368.18 g/mol
LogP29.23
Rot. Bonds28
About Tert-butyl N-[2-oxo-2-(propan-2-ylamino)ethyl]carbamate;tert-butyl N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate;3-methoxy-5-propan-2-yl-1,2-oxazole;4-methoxy-1-propan-2-ylpyrazole;bis(3-methyl-5-propan-2-yl-1,2-oxazole);4-methyl-1-propan-2-ylpyrazole;3-methyl-1-propan-2-yl-2H-pyrrol-5-one;4-phenoxy-1-propan-2-ylpyrazole;2-phenyl-N-propan-2-ylacetamide;bis(4-phenyl-1-propan-2-ylpyrazole);2-(1-propan-2-ylpyrazol-4-yl)pyridine;3-(1-propan-2-ylpyrazol-4-yl)pyridine
Tert-butyl N-[2-oxo-2-(propan-2-ylamino)ethyl]carbamate;tert-butyl N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate;3-methoxy-5-propan-2-yl-1,2-oxazole;4-methoxy-1-propan-2-ylpyrazole;bis(3-methyl-5-propan-2-yl-1,2-oxazole);4-methyl-1-propan-2-ylpyrazole;3-methyl-1-propan-2-yl-2H-pyrrol-5-one;4-phenoxy-1-propan-2-ylpyrazole;2-phenyl-N-propan-2-ylacetamide;bis(4-phenyl-1-propan-2-ylpyrazole);2-(1-propan-2-ylpyrazol-4-yl)pyridine;3-(1-propan-2-ylpyrazol-4-yl)pyridine (PubChem CID 159258783) has the molecular formula C133H195N25O14 and a molecular weight of 2368.18 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-(propan-2-ylamino)ethyl]carbamate;tert-butyl N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate;3-methoxy-5-propan-2-yl-1,2-oxazole;4-methoxy-1-propan-2-ylpyrazole;bis(3-methyl-5-propan-2-yl-1,2-oxazole);4-methyl-1-propan-2-ylpyrazole;3-methyl-1-propan-2-yl-2H-pyrrol-5-one;4-phenoxy-1-propan-2-ylpyrazole;2-phenyl-N-propan-2-ylacetamide;bis(4-phenyl-1-propan-2-ylpyrazole);2-(1-propan-2-ylpyrazol-4-yl)pyridine;3-(1-propan-2-ylpyrazol-4-yl)pyridine.
Molecular Properties
| Compound Name | Tert-butyl N-[2-oxo-2-(propan-2-ylamino)ethyl]carbamate;tert-butyl N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate;3-methoxy-5-propan-2-yl-1,2-oxazole;4-methoxy-1-propan-2-ylpyrazole;bis(3-methyl-5-propan-2-yl-1,2-oxazole);4-methyl-1-propan-2-ylpyrazole;3-methyl-1-propan-2-yl-2H-pyrrol-5-one;4-phenoxy-1-propan-2-ylpyrazole;2-phenyl-N-propan-2-ylacetamide;bis(4-phenyl-1-propan-2-ylpyrazole);2-(1-propan-2-ylpyrazol-4-yl)pyridine;3-(1-propan-2-ylpyrazol-4-yl)pyridine |
|---|---|
| PubChem CID | 159258783 |
| Molecular Formula | C133H195N25O14 |
| Molecular Weight | 2368.18 g/mol |
| Exact Mass | 2366.53 |
| IUPAC Name | tert-butyl N-[2-oxo-2-(propan-2-ylamino)ethyl]carbamate;tert-butyl N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate;3-methoxy-5-propan-2-yl-1,2-oxazole;4-methoxy-1-propan-2-ylpyrazole;bis(3-methyl-5-propan-2-yl-1,2-oxazole);4-methyl-1-propan-2-ylpyrazole;3-methyl-1-propan-2-yl-2H-pyrrol-5-one;4-phenoxy-1-propan-2-ylpyrazole;2-phenyl-N-propan-2-ylacetamide;bis(4-phenyl-1-propan-2-ylpyrazole);2-(1-propan-2-ylpyrazol-4-yl)pyridine;3-(1-propan-2-ylpyrazol-4-yl)pyridine |
| SMILES | CC(C)NC(=O)C(C)NC(=O)OC(C)(C)C.CC(C)NC(=O)CNC(=O)OC(C)(C)C.CC(C)NC(=O)Cc1ccccc1.CC(C)n1cc(-c2ccccc2)cn1.CC(C)n1cc(-c2ccccc2)cn1.CC(C)n1cc(-c2ccccn2)cn1.CC(C)n1cc(-c2cccnc2)cn1.CC(C)n1cc(Oc2ccccc2)cn1.CC1=CC(=O)N(C(C)C)C1.COc1cc(C(C)C)on1.COc1cnn(C(C)C)c1.Cc1cc(C(C)C)on1.Cc1cc(C(C)C)on1.Cc1cnn(C(C)C)c1 |
| InChI | InChI=1S/C12H14N2O.2C12H14N2.2C11H13N3.C11H22N2O3.C11H15NO.C10H20N2O3.C8H13NO.C7H12N2O.C7H12N2.C7H11NO2.2C7H11NO/c1-10(2)14-9-12(8-13-14)15-11-6-4-3-5-7-11;2*1-10(2)14-9-12(8-13-14)11-6-4-3-5-7-11;1-9(2)14-8-11(7-13-14)10-4-3-5-12-6-10;1-9(2)14-8-10(7-13-14)11-5-3-4-6-12-11;1-7(2)12-9(14)8(3)13-10(15)16-11(4,5)6;1-9(2)12-11(13)8-10-6-4-3-5-7-10;1-7(2)12-8(13)6-11-9(14)15-10(3,4)5;1-6(2)9-5-7(3)4-8(9)10;1-6(2)9-5-7(10-3)4-8-9;1-6(2)9-5-7(3)4-8-9;1-5(2)6-4-7(9-3)8-10-6;2*1-5(2)7-4-6(3)8-9-7/h3-10H,1-2H3;2*3-10H,1-2H3;2*3-9H,1-2H3;7-8H,1-6H3,(H,12,14)(H,13,15);3-7,9H,8H2,1-2H3,(H,12,13);7H,6H2,1-5H3,(H,11,14)(H,12,13);4,6H,5H2,1-3H3;4-6H,1-3H3;4-6H,1-3H3;4-5H,1-3H3;2*4-5H,1-3H3 |
| InChIKey | KWFXGKUEGINUAM-UHFFFAOYSA-N |
| XLogP | 29.23 |
| TPSA | 440.57 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 172 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2368.18 |
| LogP ≤ 5 | 29.23 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 33 |
Frequently Asked Questions
What is the IUPAC name of Tert-butyl N-[2-oxo-2-(propan-2-ylamino)ethyl]carbamate;tert-butyl N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate;3-methoxy-5-propan-2-yl-1,2-oxazole;4-methoxy-1-propan-2-ylpyrazole;bis(3-methyl-5-propan-2-yl-1,2-oxazole);4-methyl-1-propan-2-ylpyrazole;3-methyl-1-propan-2-yl-2H-pyrrol-5-one;4-phenoxy-1-propan-2-ylpyrazole;2-phenyl-N-propan-2-ylacetamide;bis(4-phenyl-1-propan-2-ylpyrazole);2-(1-propan-2-ylpyrazol-4-yl)pyridine;3-(1-propan-2-ylpyrazol-4-yl)pyridine?
The IUPAC name of Tert-butyl N-[2-oxo-2-(propan-2-ylamino)ethyl]carbamate;tert-butyl N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate;3-methoxy-5-propan-2-yl-1,2-oxazole;4-methoxy-1-propan-2-ylpyrazole;bis(3-methyl-5-propan-2-yl-1,2-oxazole);4-methyl-1-propan-2-ylpyrazole;3-methyl-1-propan-2-yl-2H-pyrrol-5-one;4-phenoxy-1-propan-2-ylpyrazole;2-phenyl-N-propan-2-ylacetamide;bis(4-phenyl-1-propan-2-ylpyrazole);2-(1-propan-2-ylpyrazol-4-yl)pyridine;3-(1-propan-2-ylpyrazol-4-yl)pyridine (CID 159258783) is tert-butyl N-[2-oxo-2-(propan-2-ylamino)ethyl]carbamate;tert-butyl N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate;3-methoxy-5-propan-2-yl-1,2-oxazole;4-methoxy-1-propan-2-ylpyrazole;bis(3-methyl-5-propan-2-yl-1,2-oxazole);4-methyl-1-propan-2-ylpyrazole;3-methyl-1-propan-2-yl-2H-pyrrol-5-one;4-phenoxy-1-propan-2-ylpyrazole;2-phenyl-N-propan-2-ylacetamide;bis(4-phenyl-1-propan-2-ylpyrazole);2-(1-propan-2-ylpyrazol-4-yl)pyridine;3-(1-propan-2-ylpyrazol-4-yl)pyridine.
What is the SMILES notation for Tert-butyl N-[2-oxo-2-(propan-2-ylamino)ethyl]carbamate;tert-butyl N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate;3-methoxy-5-propan-2-yl-1,2-oxazole;4-methoxy-1-propan-2-ylpyrazole;bis(3-methyl-5-propan-2-yl-1,2-oxazole);4-methyl-1-propan-2-ylpyrazole;3-methyl-1-propan-2-yl-2H-pyrrol-5-one;4-phenoxy-1-propan-2-ylpyrazole;2-phenyl-N-propan-2-ylacetamide;bis(4-phenyl-1-propan-2-ylpyrazole);2-(1-propan-2-ylpyrazol-4-yl)pyridine;3-(1-propan-2-ylpyrazol-4-yl)pyridine?
The canonical SMILES for Tert-butyl N-[2-oxo-2-(propan-2-ylamino)ethyl]carbamate;tert-butyl N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate;3-methoxy-5-propan-2-yl-1,2-oxazole;4-methoxy-1-propan-2-ylpyrazole;bis(3-methyl-5-propan-2-yl-1,2-oxazole);4-methyl-1-propan-2-ylpyrazole;3-methyl-1-propan-2-yl-2H-pyrrol-5-one;4-phenoxy-1-propan-2-ylpyrazole;2-phenyl-N-propan-2-ylacetamide;bis(4-phenyl-1-propan-2-ylpyrazole);2-(1-propan-2-ylpyrazol-4-yl)pyridine;3-(1-propan-2-ylpyrazol-4-yl)pyridine is CC(C)NC(=O)C(C)NC(=O)OC(C)(C)C.CC(C)NC(=O)CNC(=O)OC(C)(C)C.CC(C)NC(=O)Cc1ccccc1.CC(C)n1cc(-c2ccccc2)cn1.CC(C)n1cc(-c2ccccc2)cn1.CC(C)n1cc(-c2ccccn2)cn1.CC(C)n1cc(-c2cccnc2)cn1.CC(C)n1cc(Oc2ccccc2)cn1.CC1=CC(=O)N(C(C)C)C1.COc1cc(C(C)C)on1.COc1cnn(C(C)C)c1.Cc1cc(C(C)C)on1.Cc1cc(C(C)C)on1.Cc1cnn(C(C)C)c1.
What is the InChIKey of Tert-butyl N-[2-oxo-2-(propan-2-ylamino)ethyl]carbamate;tert-butyl N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate;3-methoxy-5-propan-2-yl-1,2-oxazole;4-methoxy-1-propan-2-ylpyrazole;bis(3-methyl-5-propan-2-yl-1,2-oxazole);4-methyl-1-propan-2-ylpyrazole;3-methyl-1-propan-2-yl-2H-pyrrol-5-one;4-phenoxy-1-propan-2-ylpyrazole;2-phenyl-N-propan-2-ylacetamide;bis(4-phenyl-1-propan-2-ylpyrazole);2-(1-propan-2-ylpyrazol-4-yl)pyridine;3-(1-propan-2-ylpyrazol-4-yl)pyridine?
The InChIKey is KWFXGKUEGINUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O.2C12H14N2.2C11H13N3.C11H22N2O3.C11H15NO.C10H20N2O3.C8H13NO.C7H12N2O.C7H12N2.C7H11NO2.2C7H11NO/c1-10(2)14-9-12(8-13-14)15-11-6-4-3-5-7-11;2*1-10(2)14-9-12(8-13-14)11-6-4-3-5-7-11;1-9(2)14-8-11(7-13-14)10-4-3-5-12-6-10;1-9(2)14-8-10(7-13-14)11-5-3-4-6-12-11;1-7(2)12-9(14)8(3)13-10(15)16-11(4,5)6;1-9(2)12-11(13)8-10-6-4-3-5-7-10;1-7(2)12-8(13)6-11-9(14)15-10(3,4)5;1-6(2)9-5-7(3)4-8(9)10;1-6(2)9-5-7(10-3)4-8-9;1-6(2)9-5-7(3)4-8-9;1-5(2)6-4-7(9-3)8-10-6;2*1-5(2)7-4-6(3)8-9-7/h3-10H,1-2H3;2*3-10H,1-2H3;2*3-9H,1-2H3;7-8H,1-6H3,(H,12,14)(H,13,15);3-7,9H,8H2,1-2H3,(H,12,13);7H,6H2,1-5H3,(H,11,14)(H,12,13);4,6H,5H2,1-3H3;4-6H,1-3H3;4-6H,1-3H3;4-5H,1-3H3;2*4-5H,1-3H3.
What are the key properties of Tert-butyl N-[2-oxo-2-(propan-2-ylamino)ethyl]carbamate;tert-butyl N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate;3-methoxy-5-propan-2-yl-1,2-oxazole;4-methoxy-1-propan-2-ylpyrazole;bis(3-methyl-5-propan-2-yl-1,2-oxazole);4-methyl-1-propan-2-ylpyrazole;3-methyl-1-propan-2-yl-2H-pyrrol-5-one;4-phenoxy-1-propan-2-ylpyrazole;2-phenyl-N-propan-2-ylacetamide;bis(4-phenyl-1-propan-2-ylpyrazole);2-(1-propan-2-ylpyrazol-4-yl)pyridine;3-(1-propan-2-ylpyrazol-4-yl)pyridine?
Tert-butyl N-[2-oxo-2-(propan-2-ylamino)ethyl]carbamate;tert-butyl N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate;3-methoxy-5-propan-2-yl-1,2-oxazole;4-methoxy-1-propan-2-ylpyrazole;bis(3-methyl-5-propan-2-yl-1,2-oxazole);4-methyl-1-propan-2-ylpyrazole;3-methyl-1-propan-2-yl-2H-pyrrol-5-one;4-phenoxy-1-propan-2-ylpyrazole;2-phenyl-N-propan-2-ylacetamide;bis(4-phenyl-1-propan-2-ylpyrazole);2-(1-propan-2-ylpyrazol-4-yl)pyridine;3-(1-propan-2-ylpyrazol-4-yl)pyridine has a molecular weight of 2368.18 g/mol, XLogP of 29.23, 28 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[2-oxo-2-(propan-2-ylamino)ethyl]carbamate;tert-butyl N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate;3-methoxy-5-propan-2-yl-1,2-oxazole;4-methoxy-1-propan-2-ylpyrazole;bis(3-methyl-5-propan-2-yl-1,2-oxazole);4-methyl-1-propan-2-ylpyrazole;3-methyl-1-propan-2-yl-2H-pyrrol-5-one;4-phenoxy-1-propan-2-ylpyrazole;2-phenyl-N-propan-2-ylacetamide;bis(4-phenyl-1-propan-2-ylpyrazole);2-(1-propan-2-ylpyrazol-4-yl)pyridine;3-(1-propan-2-ylpyrazol-4-yl)pyridine is sourced from PubChem (CID 159258783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159258783 — identifiers, structure, computed properties (public domain)
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