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

C22H33F2NO4 — CID 72949560

IUPAC7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESCCCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C22H33F2NO4/c1-3-4-5-8-11-17(2)19(26)14-13-18-16-22(23,24)21(29)25(18)15-10-7-6-9-12-20(27)28/h13-14,17-19,26H,3-4,6-7,9-12,15-16H2,1-2H3,(H,27,28)/b14-13+/t17-,18-,19+/m0/s1
InChIKeyHFBILVVWHKZOLB-QUMINBJRSA-N
MW413.51 g/mol
LogP4.00
Rot. Bonds12

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

7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 72949560) has the molecular formula C22H33F2NO4 and a molecular weight of 413.51 g/mol. Its IUPAC name is 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID72949560
Molecular FormulaC22H33F2NO4
Molecular Weight413.51 g/mol
Exact Mass413.24
IUPAC Name7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESCCCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C22H33F2NO4/c1-3-4-5-8-11-17(2)19(26)14-13-18-16-22(23,24)21(29)25(18)15-10-7-6-9-12-20(27)28/h13-14,17-19,26H,3-4,6-7,9-12,15-16H2,1-2H3,(H,27,28)/b14-13+/t17-,18-,19+/m0/s1
InChIKeyHFBILVVWHKZOLB-QUMINBJRSA-N
XLogP4.00
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.00
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-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid (CID 72949560) is 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid is CCCC#CC[C@H](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-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is HFBILVVWHKZOLB-QUMINBJRSA-N. The full InChI is InChI=1S/C22H33F2NO4/c1-3-4-5-8-11-17(2)19(26)14-13-18-16-22(23,24)21(29)25(18)15-10-7-6-9-12-20(27)28/h13-14,17-19,26H,3-4,6-7,9-12,15-16H2,1-2H3,(H,27,28)/b14-13+/t17-,18-,19+/m0/s1.
What are the key properties of 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 413.51 g/mol, XLogP of 4.00, 12 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,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 72949560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).