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

C20H29F2NO3 — CID 144557402

IUPACmethyl 7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
SMILESCC#CCCC/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C20H29F2NO3/c1-3-4-5-6-7-10-13-17-16-20(21,22)19(25)23(17)15-12-9-8-11-14-18(24)26-2/h10,13,17H,5-9,11-12,14-16H2,1-2H3/b13-10+
InChIKeySVYZEKCMEFJWKV-JLHYYAGUSA-N
MW369.45 g/mol
LogP4.10
Rot. Bonds11

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

methyl 7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate (PubChem CID 144557402) has the molecular formula C20H29F2NO3 and a molecular weight of 369.45 g/mol. Its IUPAC name is methyl 7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
PubChem CID144557402
Molecular FormulaC20H29F2NO3
Molecular Weight369.45 g/mol
Exact Mass369.21
IUPAC Namemethyl 7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
SMILESCC#CCCC/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C20H29F2NO3/c1-3-4-5-6-7-10-13-17-16-20(21,22)19(25)23(17)15-12-9-8-11-14-18(24)26-2/h10,13,17H,5-9,11-12,14-16H2,1-2H3/b13-10+
InChIKeySVYZEKCMEFJWKV-JLHYYAGUSA-N
XLogP4.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-oct-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,3S)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72949918
7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 72949919
methyl 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 86295747
7-[(5R)-3,3-difluoro-5-(3-hydroxynon-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoic acid
CID 90025660
methyl 7-[(5R)-3,3-difluoro-5-[(E,4S)-4-methyl-3-oxonon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 90025709
methyl 7-((5R)-3,3-difluoro-5-((E)-4-methyl-3-oxooct-1-en-6-yn-1-yl)-2-oxopyrrolidin-1-yl)heptanoate
CID 90054438
methyl 7-[3,3-difluoro-5-[(E)-4-methyl-3-oxonon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 118160154
methyl 7-[2-[(E)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 118896801
7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118896981
7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 122598024
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)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate (CID 144557402) is methyl 7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate is CC#CCCC/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is SVYZEKCMEFJWKV-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H29F2NO3/c1-3-4-5-6-7-10-13-17-16-20(21,22)19(25)23(17)15-12-9-8-11-14-18(24)26-2/h10,13,17H,5-9,11-12,14-16H2,1-2H3/b13-10+.
What are the key properties of methyl 7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
methyl 7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 369.45 g/mol, XLogP of 4.10, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 144557402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).