3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one

C25H27ClN2O2 — CID 95592283

About 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one

3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 95592283) has the molecular formula C25H27ClN2O2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 95592283
• Molecular Formula: C25H27ClN2O2
• Molecular Weight: 422.96 g/mol
• Exact Mass: 422.18
• IUPAC Name: 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one
• SMILES: CC[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)CCc1ncc(-c2ccc(Cl)cc2)o1
• InChI: InChI=1S/C25H27ClN2O2/c1-2-21(18-7-4-3-5-8-18)22-9-6-16-28(22)25(29)15-14-24-27-17-23(30-24)19-10-12-20(26)13-11-19/h3-5,7-8,10-13,17,21-22H,2,6,9,14-16H2,1H3/t21-,22+/m0/s1
• InChIKey: YXDIBPAOFZLIGQ-FCHUYYIVSA-N
• XLogP: 6.11
• TPSA: 46.34 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.96
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one (CID 95592283) is 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one is CC[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)CCc1ncc(-c2ccc(Cl)cc2)o1.

What is the InChIKey of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one?

The InChIKey is YXDIBPAOFZLIGQ-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H27ClN2O2/c1-2-21(18-7-4-3-5-8-18)22-9-6-16-28(22)25(29)15-14-24-27-17-23(30-24)19-10-12-20(26)13-11-19/h3-5,7-8,10-13,17,21-22H,2,6,9,14-16H2,1H3/t21-,22+/m0/s1.

What are the key properties of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one?

3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 422.96 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95592283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).