About methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate
methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate (PubChem CID 118421742) has the molecular formula C27H30N4O4
and a molecular weight of 474.56 g/mol. Its IUPAC name is methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate.
Molecular Properties
| Compound Name | methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate |
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| PubChem CID | 118421742 |
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| Molecular Formula | C27H30N4O4 |
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| Molecular Weight | 474.56 g/mol |
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| Exact Mass | 474.23 |
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| IUPAC Name | methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate |
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| SMILES | COC(=O)c1cc(C)nc(N2C3CC[C@H]2CC(OCc2c(-c4ccccc4)noc2C2CC2)C3)n1 |
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| InChI | InChI=1S/C27H30N4O4/c1-16-12-23(26(32)33-2)29-27(28-16)31-19-10-11-20(31)14-21(13-19)34-15-22-24(17-6-4-3-5-7-17)30-35-25(22)18-8-9-18/h3-7,12,18-21H,8-11,13-15H2,1-2H3/t19-,20?,21?/m0/s1 |
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| InChIKey | FKIKMFHIACEVGJ-MWXLCCTBSA-N |
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| XLogP | 4.82 |
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| TPSA | 90.58 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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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 | 474.56 |
| LogP ≤ 5 | 4.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate (CID 118421742) is methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate is COC(=O)c1cc(C)nc(N2C3CC[C@H]2CC(OCc2c(-c4ccccc4)noc2C2CC2)C3)n1.
What is the InChIKey of methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate?
The InChIKey is FKIKMFHIACEVGJ-MWXLCCTBSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-16-12-23(26(32)33-2)29-27(28-16)31-19-10-11-20(31)14-21(13-19)34-15-22-24(17-6-4-3-5-7-17)30-35-25(22)18-8-9-18/h3-7,12,18-21H,8-11,13-15H2,1-2H3/t19-,20?,21?/m0/s1.
What are the key properties of methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate?
methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 118421742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).