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

C19H31F2NO4 — CID 122598023

IUPAC7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESCCCCCC(O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C19H31F2NO4/c1-2-3-6-9-16(23)12-11-15-14-19(20,21)18(26)22(15)13-8-5-4-7-10-17(24)25/h11-12,15-16,23H,2-10,13-14H2,1H3,(H,24,25)/b12-11+/t15-,16?/m0/s1
InChIKeyPWZMQIUUWBQDQW-XCSCUOHVSA-N
MW375.46 g/mol
LogP3.76
Rot. Bonds13

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

7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 122598023) has the molecular formula C19H31F2NO4 and a molecular weight of 375.46 g/mol. Its IUPAC name is 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID122598023
Molecular FormulaC19H31F2NO4
Molecular Weight375.46 g/mol
Exact Mass375.22
IUPAC Name7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESCCCCCC(O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C19H31F2NO4/c1-2-3-6-9-16(23)12-11-15-14-19(20,21)18(26)22(15)13-8-5-4-7-10-17(24)25/h11-12,15-16,23H,2-10,13-14H2,1H3,(H,24,25)/b12-11+/t15-,16?/m0/s1
InChIKeyPWZMQIUUWBQDQW-XCSCUOHVSA-N
XLogP3.76
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 53.76
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-[(5R)-3,3-difluoro-5-[(E)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid (CID 122598023) is 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid is CCCCCC(O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is PWZMQIUUWBQDQW-XCSCUOHVSA-N. The full InChI is InChI=1S/C19H31F2NO4/c1-2-3-6-9-16(23)12-11-15-14-19(20,21)18(26)22(15)13-8-5-4-7-10-17(24)25/h11-12,15-16,23H,2-10,13-14H2,1H3,(H,24,25)/b12-11+/t15-,16?/m0/s1.
What are the key properties of 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 375.46 g/mol, XLogP of 3.76, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 122598023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).