1-[2-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one

C22H27N3O4 — CID 124971867

About 1-[2-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one

1-[2-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one (PubChem CID 124971867) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[2-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
• PubChem CID: 124971867
• Molecular Formula: C22H27N3O4
• Molecular Weight: 397.48 g/mol
• Exact Mass: 397.20
• IUPAC Name: 1-[2-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
• SMILES: COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)CN3CCCC3=O)o2)c1
• InChI: InChI=1S/C22H27N3O4/c1-28-17-7-4-6-16(12-17)13-18-14-23-22(29-18)19-8-2-3-11-25(19)21(27)15-24-10-5-9-20(24)26/h4,6-7,12,14,19H,2-3,5,8-11,13,15H2,1H3/t19-/m0/s1
• InChIKey: JZICCMLAMHKQJJ-IBGZPJMESA-N
• XLogP: 2.95
• TPSA: 75.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.48
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one?

The IUPAC name of 1-[2-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one (CID 124971867) is 1-[2-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[2-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one?

The canonical SMILES for 1-[2-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one is COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)CN3CCCC3=O)o2)c1.

What is the InChIKey of 1-[2-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one?

The InChIKey is JZICCMLAMHKQJJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N3O4/c1-28-17-7-4-6-16(12-17)13-18-14-23-22(29-18)19-8-2-3-11-25(19)21(27)15-24-10-5-9-20(24)26/h4,6-7,12,14,19H,2-3,5,8-11,13,15H2,1H3/t19-/m0/s1.

What are the key properties of 1-[2-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one?

1-[2-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one has a molecular weight of 397.48 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one is sourced from PubChem (CID 124971867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).