7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid

C21H27F2NO4 — CID 10272021

IUPAC7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)C(F)(F)c1ccccc1
InChIInChI=1S/C21H27F2NO4/c22-21(23,16-8-4-3-5-9-16)18(25)13-11-17-12-14-19(26)24(17)15-7-2-1-6-10-20(27)28/h3-5,8-9,11,13,17-18,25H,1-2,6-7,10,12,14-15H2,(H,27,28)/b13-11+/t17-,18+/m0/s1
InChIKeyHWLGHEIVNKULQQ-SLKVGHROSA-N
MW395.45 g/mol
LogP3.72
Rot. Bonds11

About 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid

7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 10272021) has the molecular formula C21H27F2NO4 and a molecular weight of 395.45 g/mol. Its IUPAC name is 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID10272021
Molecular FormulaC21H27F2NO4
Molecular Weight395.45 g/mol
Exact Mass395.19
IUPAC Name7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)C(F)(F)c1ccccc1
InChIInChI=1S/C21H27F2NO4/c22-21(23,16-8-4-3-5-9-16)18(25)13-11-17-12-14-19(26)24(17)15-7-2-1-6-10-20(27)28/h3-5,8-9,11,13,17-18,25H,1-2,6-7,10,12,14-15H2,(H,27,28)/b13-11+/t17-,18+/m0/s1
InChIKeyHWLGHEIVNKULQQ-SLKVGHROSA-N
XLogP3.72
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 10272021) is 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)C(F)(F)c1ccccc1.
What is the InChIKey of 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is HWLGHEIVNKULQQ-SLKVGHROSA-N. The full InChI is InChI=1S/C21H27F2NO4/c22-21(23,16-8-4-3-5-9-16)18(25)13-11-17-12-14-19(26)24(17)15-7-2-1-6-10-20(27)28/h3-5,8-9,11,13,17-18,25H,1-2,6-7,10,12,14-15H2,(H,27,28)/b13-11+/t17-,18+/m0/s1.
What are the key properties of 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 395.45 g/mol, XLogP of 3.72, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 10272021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).