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

C21H31F2NO4 — CID 118160164

IUPACmethyl 7-[(5R)-3,3-difluoro-5-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
SMILESCC#CC[C@@H](C)[C@H](O)C=C[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C21H31F2NO4/c1-4-5-10-16(2)18(25)13-12-17-15-21(22,23)20(27)24(17)14-9-7-6-8-11-19(26)28-3/h12-13,16-18,25H,6-11,14-15H2,1-3H3/t16-,17+,18-/m1/s1
InChIKeyVHRJVUYFZQBEIY-FGTMMUONSA-N
MW399.48 g/mol
LogP3.31
Rot. Bonds11

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

methyl 7-[(5R)-3,3-difluoro-5-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate (PubChem CID 118160164) has the molecular formula C21H31F2NO4 and a molecular weight of 399.48 g/mol. Its IUPAC name is methyl 7-[(5R)-3,3-difluoro-5-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(5R)-3,3-difluoro-5-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
PubChem CID118160164
Molecular FormulaC21H31F2NO4
Molecular Weight399.48 g/mol
Exact Mass399.22
IUPAC Namemethyl 7-[(5R)-3,3-difluoro-5-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
SMILESCC#CC[C@@H](C)[C@H](O)C=C[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C21H31F2NO4/c1-4-5-10-16(2)18(25)13-12-17-15-21(22,23)20(27)24(17)14-9-7-6-8-11-19(26)28-3/h12-13,16-18,25H,6-11,14-15H2,1-3H3/t16-,17+,18-/m1/s1
InChIKeyVHRJVUYFZQBEIY-FGTMMUONSA-N
XLogP3.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.31
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 7-[3,3-difluoro-5-(3-hydroxy-4-methyloct-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate
CID 123839401
methyl 7-[(5R)-3,3-difluoro-5-[(E,3R,4R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 140677870
methyl 7-[3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 118160339
methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72949381
7-[(5R)-3,3-difluoro-5-[(3R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 122598059
methyl 7-[(5R)-3,3-difluoro-5-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 90054438
methyl 7-[(5R)-3,3-difluoro-5-(4-methyl-3-oxooct-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate
CID 123490679
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-[(5R)-3,3-difluoro-5-[(E)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72949917
methyl 7-[3,3-difluoro-5-[(E)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 146622211

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(5R)-3,3-difluoro-5-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[(5R)-3,3-difluoro-5-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate (CID 118160164) is methyl 7-[(5R)-3,3-difluoro-5-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(5R)-3,3-difluoro-5-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(5R)-3,3-difluoro-5-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate is CC#CC[C@@H](C)[C@H](O)C=C[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(5R)-3,3-difluoro-5-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is VHRJVUYFZQBEIY-FGTMMUONSA-N. The full InChI is InChI=1S/C21H31F2NO4/c1-4-5-10-16(2)18(25)13-12-17-15-21(22,23)20(27)24(17)14-9-7-6-8-11-19(26)28-3/h12-13,16-18,25H,6-11,14-15H2,1-3H3/t16-,17+,18-/m1/s1.
What are the key properties of methyl 7-[(5R)-3,3-difluoro-5-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
methyl 7-[(5R)-3,3-difluoro-5-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 399.48 g/mol, XLogP of 3.31, 11 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-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 118160164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).