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

C27H30N4O4 — CID 118421742

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
• PubChem CID: 118421742
• Molecular Formula: C27H30N4O4
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.23
• 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
• SMILES: COC(=O)c1cc(C)nc(N2C3CC[C@H]2CC(OCc2c(-c4ccccc4)noc2C2CC2)C3)n1
• 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
• InChIKey: FKIKMFHIACEVGJ-MWXLCCTBSA-N
• XLogP: 4.82
• TPSA: 90.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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).