methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate

C25H35F2NO4 — CID 72950257

IUPACmethyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
SMILESCOC(=O)CCCCCCN1C(=O)C(F)(F)C[C@@H]1/C=C/C(O)CCCCc1ccccc1
InChIInChI=1S/C25H35F2NO4/c1-32-23(30)15-7-2-3-10-18-28-21(19-25(26,27)24(28)31)16-17-22(29)14-9-8-13-20-11-5-4-6-12-20/h4-6,11-12,16-17,21-22,29H,2-3,7-10,13-15,18-19H2,1H3/b17-16+/t21-,22?/m0/s1
InChIKeyAVYDNIUSLHLZJM-KTRCDEGTSA-N
MW451.55 g/mol
LogP4.68
Rot. Bonds14

About methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate

methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate (PubChem CID 72950257) has the molecular formula C25H35F2NO4 and a molecular weight of 451.55 g/mol. Its IUPAC name is methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
PubChem CID72950257
Molecular FormulaC25H35F2NO4
Molecular Weight451.55 g/mol
Exact Mass451.25
IUPAC Namemethyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
SMILESCOC(=O)CCCCCCN1C(=O)C(F)(F)C[C@@H]1/C=C/C(O)CCCCc1ccccc1
InChIInChI=1S/C25H35F2NO4/c1-32-23(30)15-7-2-3-10-18-28-21(19-25(26,27)24(28)31)16-17-22(29)14-9-8-13-20-11-5-4-6-12-20/h4-6,11-12,16-17,21-22,29H,2-3,7-10,13-15,18-19H2,1H3/b17-16+/t21-,22?/m0/s1
InChIKeyAVYDNIUSLHLZJM-KTRCDEGTSA-N
XLogP4.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.68
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 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 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-[3,3-difluoro-5-[(E)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 146622211
methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72949917
methyl 4-[2-[3,3-difluoro-5-(3-hydroxyoct-1-enyl)-2-oxopyrrolidin-1-yl]ethyl]benzoate
CID 123870301
7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 118160061
7-[(5R)-3,3-difluoro-5-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 72949916
7-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]-N-ethylheptanamide
CID 118160331
7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]-N-ethylheptanamide
CID 118160335
[5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate
CID 122598015
5-[3-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118160012

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate (CID 72950257) is methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate is COC(=O)CCCCCCN1C(=O)C(F)(F)C[C@@H]1/C=C/C(O)CCCCc1ccccc1.
What is the InChIKey of methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is AVYDNIUSLHLZJM-KTRCDEGTSA-N. The full InChI is InChI=1S/C25H35F2NO4/c1-32-23(30)15-7-2-3-10-18-28-21(19-25(26,27)24(28)31)16-17-22(29)14-9-8-13-20-11-5-4-6-12-20/h4-6,11-12,16-17,21-22,29H,2-3,7-10,13-15,18-19H2,1H3/b17-16+/t21-,22?/m0/s1.
What are the key properties of methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate?
methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 451.55 g/mol, XLogP of 4.68, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 72950257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).