methyl 4-[2-[3,3-difluoro-5-(3-hydroxyoct-1-enyl)-2-oxopyrrolidin-1-yl]ethyl]benzoate

C22H29F2NO4 — CID 123870301

IUPACmethyl 4-[2-[3,3-difluoro-5-(3-hydroxyoct-1-enyl)-2-oxopyrrolidin-1-yl]ethyl]benzoate
SMILESCCCCCC(O)C=CC1CC(F)(F)C(=O)N1CCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H29F2NO4/c1-3-4-5-6-19(26)12-11-18-15-22(23,24)21(28)25(18)14-13-16-7-9-17(10-8-16)20(27)29-2/h7-12,18-19,26H,3-6,13-15H2,1-2H3
InChIKeyWOUCGIVTGQFWSE-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.75
Rot. Bonds10

About methyl 4-[2-[3,3-difluoro-5-(3-hydroxyoct-1-enyl)-2-oxopyrrolidin-1-yl]ethyl]benzoate

methyl 4-[2-[3,3-difluoro-5-(3-hydroxyoct-1-enyl)-2-oxopyrrolidin-1-yl]ethyl]benzoate (PubChem CID 123870301) has the molecular formula C22H29F2NO4 and a molecular weight of 409.47 g/mol. Its IUPAC name is methyl 4-[2-[3,3-difluoro-5-(3-hydroxyoct-1-enyl)-2-oxopyrrolidin-1-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3,3-difluoro-5-(3-hydroxyoct-1-enyl)-2-oxopyrrolidin-1-yl]ethyl]benzoate
PubChem CID123870301
Molecular FormulaC22H29F2NO4
Molecular Weight409.47 g/mol
Exact Mass409.21
IUPAC Namemethyl 4-[2-[3,3-difluoro-5-(3-hydroxyoct-1-enyl)-2-oxopyrrolidin-1-yl]ethyl]benzoate
SMILESCCCCCC(O)C=CC1CC(F)(F)C(=O)N1CCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H29F2NO4/c1-3-4-5-6-19(26)12-11-18-15-22(23,24)21(28)25(18)14-13-16-7-9-17(10-8-16)20(27)29-2/h7-12,18-19,26H,3-6,13-15H2,1-2H3
InChIKeyWOUCGIVTGQFWSE-UHFFFAOYSA-N
XLogP3.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[3,3-difluoro-2-oxo-5-[(E)-3-propyloct-1-enyl]pyrrolidin-1-yl]ethyl]benzoate
CID 129208053
methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72950257
4-[2-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69249663
4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250286
4-[2-[(5R)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 118160270
4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 72950756
4-[2-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 72950590
methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72949739
methyl 7-[(5R)-3,3-difluoro-5-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate;methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate;methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 160570449
methyl 7-[(5R)-3,3-difluoro-5-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 118160442
methyl 5-[3-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118160145
methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 90054486

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3,3-difluoro-5-(3-hydroxyoct-1-enyl)-2-oxopyrrolidin-1-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[3,3-difluoro-5-(3-hydroxyoct-1-enyl)-2-oxopyrrolidin-1-yl]ethyl]benzoate (CID 123870301) is methyl 4-[2-[3,3-difluoro-5-(3-hydroxyoct-1-enyl)-2-oxopyrrolidin-1-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[3,3-difluoro-5-(3-hydroxyoct-1-enyl)-2-oxopyrrolidin-1-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[3,3-difluoro-5-(3-hydroxyoct-1-enyl)-2-oxopyrrolidin-1-yl]ethyl]benzoate is CCCCCC(O)C=CC1CC(F)(F)C(=O)N1CCc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[2-[3,3-difluoro-5-(3-hydroxyoct-1-enyl)-2-oxopyrrolidin-1-yl]ethyl]benzoate?
The InChIKey is WOUCGIVTGQFWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2NO4/c1-3-4-5-6-19(26)12-11-18-15-22(23,24)21(28)25(18)14-13-16-7-9-17(10-8-16)20(27)29-2/h7-12,18-19,26H,3-6,13-15H2,1-2H3.
What are the key properties of methyl 4-[2-[3,3-difluoro-5-(3-hydroxyoct-1-enyl)-2-oxopyrrolidin-1-yl]ethyl]benzoate?
methyl 4-[2-[3,3-difluoro-5-(3-hydroxyoct-1-enyl)-2-oxopyrrolidin-1-yl]ethyl]benzoate has a molecular weight of 409.47 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3,3-difluoro-5-(3-hydroxyoct-1-enyl)-2-oxopyrrolidin-1-yl]ethyl]benzoate is sourced from PubChem (CID 123870301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).