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

C20H29F2NO4 — CID 72949200

IUPAC7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESCC#CC[C@H](C)[C@@H](/C=C/[C@H]1CC(C(=O)N1CCCCCCC(=O)O)(F)F)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)/b12-11+/t15-,16-,17+/m0/s1
InChIKeyKWEXZQZQGLFDSE-PMCDXHSFSA-N
MW385.40 g/mol
LogP3.20
Rot. Bonds11

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

7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 72949200) has the molecular formula C20H29F2NO4 and a molecular weight of 385.40 g/mol. Its IUPAC name is 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyloct-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-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID72949200
Molecular FormulaC20H29F2NO4
Molecular Weight385.40 g/mol
Exact Mass385.21
IUPAC Name7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESCC#CC[C@H](C)[C@@H](/C=C/[C@H]1CC(C(=O)N1CCCCCCC(=O)O)(F)F)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)/b12-11+/t15-,16-,17+/m0/s1
InChIKeyKWEXZQZQGLFDSE-PMCDXHSFSA-N
XLogP3.20
TPSA77.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity606

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyloct-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-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid (CID 72949200) is 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-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-[(E,3S,4S)-3-hydroxy-4-methyloct-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-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid is CC#CC[C@H](C)[C@@H](/C=C/[C@H]1CC(C(=O)N1CCCCCCC(=O)O)(F)F)O.
What is the InChIKey of 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is KWEXZQZQGLFDSE-PMCDXHSFSA-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)/b12-11+/t15-,16-,17+/m0/s1.
What are the key properties of 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 385.40 g/mol, XLogP of 3.20, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 72949200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).