7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid

C21H31F2NO3 — CID 129208271

IUPAC7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESCCC#CCC(C)C/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C21H31F2NO3/c1-3-4-7-11-17(2)12-10-13-18-16-21(22,23)20(27)24(18)15-9-6-5-8-14-19(25)26/h10,13,17-18H,3,5-6,8-9,11-12,14-16H2,1-2H3,(H,25,26)/b13-10+
InChIKeyXCXXKUMJORVPLB-JLHYYAGUSA-N
MW383.48 g/mol
LogP4.64
Rot. Bonds11

About 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid

7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 129208271) has the molecular formula C21H31F2NO3 and a molecular weight of 383.48 g/mol. Its IUPAC name is 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID129208271
Molecular FormulaC21H31F2NO3
Molecular Weight383.48 g/mol
Exact Mass383.23
IUPAC Name7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESCCC#CCC(C)C/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C21H31F2NO3/c1-3-4-7-11-17(2)12-10-13-18-16-21(22,23)20(27)24(18)15-9-6-5-8-14-19(25)26/h10,13,17-18H,3,5-6,8-9,11-12,14-16H2,1-2H3,(H,25,26)/b13-10+
InChIKeyXCXXKUMJORVPLB-JLHYYAGUSA-N
XLogP4.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-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-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid (CID 129208271) is 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid is CCC#CCC(C)C/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is XCXXKUMJORVPLB-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H31F2NO3/c1-3-4-7-11-17(2)12-10-13-18-16-21(22,23)20(27)24(18)15-9-6-5-8-14-19(25)26/h10,13,17-18H,3,5-6,8-9,11-12,14-16H2,1-2H3,(H,25,26)/b13-10+.
What are the key properties of 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 383.48 g/mol, XLogP of 4.64, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 129208271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).