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

C21H31F2NO4 — CID 72722131

IUPAC7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESCCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C21H31F2NO4/c1-3-4-7-10-16(2)18(25)13-12-17-15-21(22,23)20(28)24(17)14-9-6-5-8-11-19(26)27/h12-13,16-18,25H,3,5-6,8-11,14-15H2,1-2H3,(H,26,27)/b13-12+/t16-,17-,18+/m0/s1
InChIKeyZSUOOBFOIDLLEI-GPVXIOJZSA-N
MW399.48 g/mol
LogP3.61
Rot. Bonds11

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

7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 72722131) has the molecular formula C21H31F2NO4 and a molecular weight of 399.48 g/mol. Its IUPAC name is 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methylnon-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-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID72722131
Molecular FormulaC21H31F2NO4
Molecular Weight399.48 g/mol
Exact Mass399.22
IUPAC Name7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESCCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C21H31F2NO4/c1-3-4-7-10-16(2)18(25)13-12-17-15-21(22,23)20(28)24(17)14-9-6-5-8-11-19(26)27/h12-13,16-18,25H,3,5-6,8-11,14-15H2,1-2H3,(H,26,27)/b13-12+/t16-,17-,18+/m0/s1
InChIKeyZSUOOBFOIDLLEI-GPVXIOJZSA-N
XLogP3.61
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.61
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-methylnon-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-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid (CID 72722131) is 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methylnon-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-methylnon-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-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid is CCC#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-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is ZSUOOBFOIDLLEI-GPVXIOJZSA-N. The full InChI is InChI=1S/C21H31F2NO4/c1-3-4-7-10-16(2)18(25)13-12-17-15-21(22,23)20(28)24(17)14-9-6-5-8-11-19(26)27/h12-13,16-18,25H,3,5-6,8-11,14-15H2,1-2H3,(H,26,27)/b13-12+/t16-,17-,18+/m0/s1.
What are the key properties of 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 399.48 g/mol, XLogP of 3.61, 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-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 72722131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).