methyl 7-[3,3-difluoro-5-[(E)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate

C21H31F2NO4 — CID 146622211

IUPACmethyl 7-[3,3-difluoro-5-[(E)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
SMILESCCC#CCCC(O)/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C21H31F2NO4/c1-3-4-5-8-11-18(25)14-13-17-16-21(22,23)20(27)24(17)15-10-7-6-9-12-19(26)28-2/h13-14,17-18,25H,3,6-12,15-16H2,1-2H3/b14-13+
InChIKeyHHHCPAHHPYHYHI-BUHFOSPRSA-N
MW399.48 g/mol
LogP3.46
Rot. Bonds11

About methyl 7-[3,3-difluoro-5-[(E)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate

methyl 7-[3,3-difluoro-5-[(E)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate (PubChem CID 146622211) has the molecular formula C21H31F2NO4 and a molecular weight of 399.48 g/mol. Its IUPAC name is methyl 7-[3,3-difluoro-5-[(E)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[3,3-difluoro-5-[(E)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
PubChem CID146622211
Molecular FormulaC21H31F2NO4
Molecular Weight399.48 g/mol
Exact Mass399.22
IUPAC Namemethyl 7-[3,3-difluoro-5-[(E)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
SMILESCCC#CCCC(O)/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C21H31F2NO4/c1-3-4-5-8-11-18(25)14-13-17-16-21(22,23)20(27)24(17)15-10-7-6-9-12-19(26)28-2/h13-14,17-18,25H,3,6-12,15-16H2,1-2H3/b14-13+
InChIKeyHHHCPAHHPYHYHI-BUHFOSPRSA-N
XLogP3.46
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 ≤ 53.46
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'}

Analyze methyl 7-[3,3-difluoro-5-[(E)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate with MolForge

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Related Compounds

methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72949917
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
methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72950257
methyl 7-[(5R)-3,3-difluoro-5-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 118160164
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-[(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,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-[(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)-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

Frequently Asked Questions

What is the IUPAC name of methyl 7-[3,3-difluoro-5-[(E)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[3,3-difluoro-5-[(E)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate (CID 146622211) is methyl 7-[3,3-difluoro-5-[(E)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[3,3-difluoro-5-[(E)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[3,3-difluoro-5-[(E)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate is CCC#CCCC(O)/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[3,3-difluoro-5-[(E)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is HHHCPAHHPYHYHI-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H31F2NO4/c1-3-4-5-8-11-18(25)14-13-17-16-21(22,23)20(27)24(17)15-10-7-6-9-12-19(26)28-2/h13-14,17-18,25H,3,6-12,15-16H2,1-2H3/b14-13+.
What are the key properties of methyl 7-[3,3-difluoro-5-[(E)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
methyl 7-[3,3-difluoro-5-[(E)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 399.48 g/mol, XLogP of 3.46, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3,3-difluoro-5-[(E)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 146622211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).