(2R)-2-acetyloxy-2-[4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid

C₁₈H₁₈FN₃O₆ — CID 90241004

About (2R)-2-acetyloxy-2-[4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid

(2R)-2-acetyloxy-2-[4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 90241004) has the molecular formula C₁₈H₁₈FN₃O₆ and a molecular weight of 391.36 g/mol. Its IUPAC name is (2R)-2-acetyloxy-2-[4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-acetyloxy-2-[4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid
• PubChem CID: 90241004
• Molecular Formula: C₁₈H₁₈FN₃O₆
• Molecular Weight: 391.36 g/mol
• Exact Mass: 391.12
• IUPAC Name: (2R)-2-acetyloxy-2-[4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid
• SMILES: CC(=O)O[C@@H](C(=O)O)C1OCCN(c2cc(C)n(-c3ccc(F)cc3)n2)C1=O
• InChI: InChI=1S/C18H18FN3O6/c1-10-9-14(20-22(10)13-5-3-12(19)4-6-13)21-7-8-27-15(17(21)24)16(18(25)26)28-11(2)23/h3-6,9,15-16H,7-8H2,1-2H3,(H,25,26)/t15?,16-/m1/s1
• InChIKey: FCHSBYVAKUMEBC-OEMAIJDKSA-N
• XLogP: 1.07
• TPSA: 110.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.36
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetyloxy-2-[4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid?

The IUPAC name of (2R)-2-acetyloxy-2-[4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid (CID 90241004) is (2R)-2-acetyloxy-2-[4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid.

What is the SMILES notation for (2R)-2-acetyloxy-2-[4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid?

The canonical SMILES for (2R)-2-acetyloxy-2-[4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid is CC(=O)O[C@@H](C(=O)O)C1OCCN(c2cc(C)n(-c3ccc(F)cc3)n2)C1=O.

What is the InChIKey of (2R)-2-acetyloxy-2-[4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid?

The InChIKey is FCHSBYVAKUMEBC-OEMAIJDKSA-N. The full InChI is InChI=1S/C18H18FN3O6/c1-10-9-14(20-22(10)13-5-3-12(19)4-6-13)21-7-8-27-15(17(21)24)16(18(25)26)28-11(2)23/h3-6,9,15-16H,7-8H2,1-2H3,(H,25,26)/t15?,16-/m1/s1.

What are the key properties of (2R)-2-acetyloxy-2-[4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid?

(2R)-2-acetyloxy-2-[4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 391.36 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-acetyloxy-2-[4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 90241004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90241004 — identifiers, structure, computed properties (public domain)

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