1-[[(3R)-1-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one

C27H31N3O3 — CID 28685190

About 1-[[(3R)-1-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one

1-[[(3R)-1-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one (PubChem CID 28685190) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-[[(3R)-1-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[[(3R)-1-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one
• PubChem CID: 28685190
• Molecular Formula: C27H31N3O3
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.24
• IUPAC Name: 1-[[(3R)-1-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one
• SMILES: Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN1CCC[C@@H](CN2CCCC2=O)C1
• InChI: InChI=1S/C27H31N3O3/c1-20-25(19-29-14-6-8-21(17-29)18-30-15-7-13-26(30)31)28-27(32-20)22-9-5-12-24(16-22)33-23-10-3-2-4-11-23/h2-5,9-12,16,21H,6-8,13-15,17-19H2,1H3/t21-/m1/s1
• InChIKey: SBPTYAHTDGHEJF-OAQYLSRUSA-N
• XLogP: 5.28
• TPSA: 58.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one?

The IUPAC name of 1-[[(3R)-1-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one (CID 28685190) is 1-[[(3R)-1-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[[(3R)-1-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one?

The canonical SMILES for 1-[[(3R)-1-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one is Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN1CCC[C@@H](CN2CCCC2=O)C1.

What is the InChIKey of 1-[[(3R)-1-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one?

The InChIKey is SBPTYAHTDGHEJF-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-20-25(19-29-14-6-8-21(17-29)18-30-15-7-13-26(30)31)28-27(32-20)22-9-5-12-24(16-22)33-23-10-3-2-4-11-23/h2-5,9-12,16,21H,6-8,13-15,17-19H2,1H3/t21-/m1/s1.

What are the key properties of 1-[[(3R)-1-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one?

1-[[(3R)-1-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 445.56 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3R)-1-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 28685190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).