7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid

C21H27F2NO4 — CID 10135304

IUPAC7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H27F2NO4/c22-18-10-6-15(14-19(18)23)13-17(25)9-7-16-8-11-20(26)24(16)12-4-2-1-3-5-21(27)28/h6-7,9-10,14,16-17,25H,1-5,8,11-13H2,(H,27,28)/b9-7+/t16-,17+/m0/s1
InChIKeyDRVQOXKUKHUBTE-OLMWUWOUSA-N
MW395.45 g/mol
LogP3.45
Rot. Bonds11

About 7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid

7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 10135304) has the molecular formula C21H27F2NO4 and a molecular weight of 395.45 g/mol. Its IUPAC name is 7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID10135304
Molecular FormulaC21H27F2NO4
Molecular Weight395.45 g/mol
Exact Mass395.19
IUPAC Name7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H27F2NO4/c22-18-10-6-15(14-19(18)23)13-17(25)9-7-16-8-11-20(26)24(16)12-4-2-1-3-5-21(27)28/h6-7,9-10,14,16-17,25H,1-5,8,11-13H2,(H,27,28)/b9-7+/t16-,17+/m0/s1
InChIKeyDRVQOXKUKHUBTE-OLMWUWOUSA-N
XLogP3.45
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 ≤ 53.45
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'}

Analyze 7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 10135304) is 7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is DRVQOXKUKHUBTE-OLMWUWOUSA-N. The full InChI is InChI=1S/C21H27F2NO4/c22-18-10-6-15(14-19(18)23)13-17(25)9-7-16-8-11-20(26)24(16)12-4-2-1-3-5-21(27)28/h6-7,9-10,14,16-17,25H,1-5,8,11-13H2,(H,27,28)/b9-7+/t16-,17+/m0/s1.
What are the key properties of 7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 395.45 g/mol, XLogP of 3.45, 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,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 10135304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).