3-[[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]methyl]-4H-1,2-oxazol-5-one

C30H35Cl2N3O4 — CID 58573742

About 3-[[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]methyl]-4H-1,2-oxazol-5-one

3-[[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]methyl]-4H-1,2-oxazol-5-one (PubChem CID 58573742) has the molecular formula C30H35Cl2N3O4 and a molecular weight of 572.53 g/mol. Its IUPAC name is 3-[[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]methyl]-4H-1,2-oxazol-5-one.

Molecular Properties

• Compound Name: 3-[[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]methyl]-4H-1,2-oxazol-5-one
• PubChem CID: 58573742
• Molecular Formula: C30H35Cl2N3O4
• Molecular Weight: 572.53 g/mol
• Exact Mass: 571.20
• IUPAC Name: 3-[[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]methyl]-4H-1,2-oxazol-5-one
• SMILES: CC[C@@H](CN1CCOCC1)N1C(=O)[C@@](C)(CC2=NOC(=O)C2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H35Cl2N3O4/c1-3-25(19-34-11-13-38-14-12-34)35-28(20-7-9-22(31)10-8-20)26(21-5-4-6-23(32)15-21)18-30(2,29(35)37)17-24-16-27(36)39-33-24/h4-10,15,25-26,28H,3,11-14,16-19H2,1-2H3/t25-,26+,28+,30-/m0/s1
• InChIKey: ADNLEBGOMHRLKP-LLYIKPLPSA-N
• XLogP: 5.86
• TPSA: 71.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.53
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]methyl]-4H-1,2-oxazol-5-one?

The IUPAC name of 3-[[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]methyl]-4H-1,2-oxazol-5-one (CID 58573742) is 3-[[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]methyl]-4H-1,2-oxazol-5-one.

What is the SMILES notation for 3-[[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]methyl]-4H-1,2-oxazol-5-one?

The canonical SMILES for 3-[[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]methyl]-4H-1,2-oxazol-5-one is CC[C@@H](CN1CCOCC1)N1C(=O)[C@@](C)(CC2=NOC(=O)C2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of 3-[[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]methyl]-4H-1,2-oxazol-5-one?

The InChIKey is ADNLEBGOMHRLKP-LLYIKPLPSA-N. The full InChI is InChI=1S/C30H35Cl2N3O4/c1-3-25(19-34-11-13-38-14-12-34)35-28(20-7-9-22(31)10-8-20)26(21-5-4-6-23(32)15-21)18-30(2,29(35)37)17-24-16-27(36)39-33-24/h4-10,15,25-26,28H,3,11-14,16-19H2,1-2H3/t25-,26+,28+,30-/m0/s1.

What are the key properties of 3-[[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]methyl]-4H-1,2-oxazol-5-one?

3-[[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]methyl]-4H-1,2-oxazol-5-one has a molecular weight of 572.53 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]methyl]-4H-1,2-oxazol-5-one is sourced from PubChem (CID 58573742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).