2-(1,2-benzoxazol-3-yl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone

C18H20N4O3 — CID 155509241

About 2-(1,2-benzoxazol-3-yl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone

2-(1,2-benzoxazol-3-yl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 155509241) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1,2-benzoxazol-3-yl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone
• PubChem CID: 155509241
• Molecular Formula: C18H20N4O3
• Molecular Weight: 340.38 g/mol
• Exact Mass: 340.15
• IUPAC Name: 2-(1,2-benzoxazol-3-yl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone
• SMILES: Cc1cc(C[C@@H]2CN(C(=O)Cc3noc4ccccc34)C[C@@H]2O)n[nH]1
• InChI: InChI=1S/C18H20N4O3/c1-11-6-13(20-19-11)7-12-9-22(10-16(12)23)18(24)8-15-14-4-2-3-5-17(14)25-21-15/h2-6,12,16,23H,7-10H2,1H3,(H,19,20)/t12-,16+/m1/s1
• InChIKey: XPCNGWVLTQKVKV-WBMJQRKESA-N
• XLogP: 1.46
• TPSA: 95.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.38
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone (CID 155509241) is 2-(1,2-benzoxazol-3-yl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone is Cc1cc(C[C@@H]2CN(C(=O)Cc3noc4ccccc34)C[C@@H]2O)n[nH]1.

What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone?

The InChIKey is XPCNGWVLTQKVKV-WBMJQRKESA-N. The full InChI is InChI=1S/C18H20N4O3/c1-11-6-13(20-19-11)7-12-9-22(10-16(12)23)18(24)8-15-14-4-2-3-5-17(14)25-21-15/h2-6,12,16,23H,7-10H2,1H3,(H,19,20)/t12-,16+/m1/s1.

What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone?

2-(1,2-benzoxazol-3-yl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 340.38 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2-benzoxazol-3-yl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 155509241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).