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

C20H29F2NO4 — CID 122598059

IUPAC7-[(5R)-3,3-difluoro-5-[(3R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESCC#CCC(C)[C@@H](O)C=C[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C20H29F2NO4/c1-3-4-9-15(2)17(24)12-11-16-14-20(21,22)19(27)23(16)13-8-6-5-7-10-18(25)26/h11-12,15-17,24H,5-10,13-14H2,1-2H3,(H,25,26)/t15?,16-,17-/m0/s1
InChIKeyKWEXZQZQGLFDSE-BSOSBYQFSA-N
MW385.45 g/mol
LogP3.22
Rot. Bonds11

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

7-[(5R)-3,3-difluoro-5-[(3R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 122598059) has the molecular formula C20H29F2NO4 and a molecular weight of 385.45 g/mol. Its IUPAC name is 7-[(5R)-3,3-difluoro-5-[(3R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(5R)-3,3-difluoro-5-[(3R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID122598059
Molecular FormulaC20H29F2NO4
Molecular Weight385.45 g/mol
Exact Mass385.21
IUPAC Name7-[(5R)-3,3-difluoro-5-[(3R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESCC#CCC(C)[C@@H](O)C=C[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C20H29F2NO4/c1-3-4-9-15(2)17(24)12-11-16-14-20(21,22)19(27)23(16)13-8-6-5-7-10-18(25)26/h11-12,15-17,24H,5-10,13-14H2,1-2H3,(H,25,26)/t15?,16-,17-/m0/s1
InChIKeyKWEXZQZQGLFDSE-BSOSBYQFSA-N
XLogP3.22
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.22
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(5R)-3,3-difluoro-5-[(3R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(5R)-3,3-difluoro-5-[(3R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid (CID 122598059) is 7-[(5R)-3,3-difluoro-5-[(3R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(5R)-3,3-difluoro-5-[(3R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(5R)-3,3-difluoro-5-[(3R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid is CC#CCC(C)[C@@H](O)C=C[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[(5R)-3,3-difluoro-5-[(3R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is KWEXZQZQGLFDSE-BSOSBYQFSA-N. The full InChI is InChI=1S/C20H29F2NO4/c1-3-4-9-15(2)17(24)12-11-16-14-20(21,22)19(27)23(16)13-8-6-5-7-10-18(25)26/h11-12,15-17,24H,5-10,13-14H2,1-2H3,(H,25,26)/t15?,16-,17-/m0/s1.
What are the key properties of 7-[(5R)-3,3-difluoro-5-[(3R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
7-[(5R)-3,3-difluoro-5-[(3R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 385.45 g/mol, XLogP of 3.22, 11 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-[(3R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 122598059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).