(3R,5S)-7-[(2S,3S)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-ynoic acid

C21H26FNO5 — CID 57076159

About (3R,5S)-7-[(2S,3S)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-ynoic acid

(3R,5S)-7-[(2S,3S)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-ynoic acid (PubChem CID 57076159) has the molecular formula C21H26FNO5 and a molecular weight of 391.44 g/mol. Its IUPAC name is (3R,5S)-7-[(2S,3S)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-ynoic acid.

Molecular Properties

• Compound Name: (3R,5S)-7-[(2S,3S)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-ynoic acid
• PubChem CID: 57076159
• Molecular Formula: C21H26FNO5
• Molecular Weight: 391.44 g/mol
• Exact Mass: 391.18
• IUPAC Name: (3R,5S)-7-[(2S,3S)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-ynoic acid
• SMILES: CC(C)[C@@H]1CC(=O)N(Cc2ccc(F)cc2)[C@@H]1C#C[C@@H](O)C[C@@H](O)CC(=O)O
• InChI: InChI=1S/C21H26FNO5/c1-13(2)18-11-20(26)23(12-14-3-5-15(22)6-4-14)19(18)8-7-16(24)9-17(25)10-21(27)28/h3-6,13,16-19,24-25H,9-12H2,1-2H3,(H,27,28)/t16-,17-,18+,19-/m1/s1
• InChIKey: JSQADCODVXFPNV-AKHDSKFASA-N
• XLogP: 1.79
• TPSA: 98.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.44
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[(2S,3S)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-ynoic acid?

The IUPAC name of (3R,5S)-7-[(2S,3S)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-ynoic acid (CID 57076159) is (3R,5S)-7-[(2S,3S)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-ynoic acid.

What is the SMILES notation for (3R,5S)-7-[(2S,3S)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-ynoic acid?

The canonical SMILES for (3R,5S)-7-[(2S,3S)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-ynoic acid is CC(C)[C@@H]1CC(=O)N(Cc2ccc(F)cc2)[C@@H]1C#C[C@@H](O)C[C@@H](O)CC(=O)O.

What is the InChIKey of (3R,5S)-7-[(2S,3S)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-ynoic acid?

The InChIKey is JSQADCODVXFPNV-AKHDSKFASA-N. The full InChI is InChI=1S/C21H26FNO5/c1-13(2)18-11-20(26)23(12-14-3-5-15(22)6-4-14)19(18)8-7-16(24)9-17(25)10-21(27)28/h3-6,13,16-19,24-25H,9-12H2,1-2H3,(H,27,28)/t16-,17-,18+,19-/m1/s1.

What are the key properties of (3R,5S)-7-[(2S,3S)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-ynoic acid?

(3R,5S)-7-[(2S,3S)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-ynoic acid has a molecular weight of 391.44 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-7-[(2S,3S)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-ynoic acid is sourced from PubChem (CID 57076159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).