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

C21H31F2NO3 — CID 144557389

IUPACmethyl 7-[3,3-difluoro-5-[(E)-non-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
SMILESCCC#CCCC/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C21H31F2NO3/c1-3-4-5-6-7-8-11-14-18-17-21(22,23)20(26)24(18)16-13-10-9-12-15-19(25)27-2/h11,14,18H,3,6-10,12-13,15-17H2,1-2H3/b14-11+
InChIKeyPTCSBCRXLJPKAE-SDNWHVSQSA-N
MW383.48 g/mol
LogP4.49
Rot. Bonds11

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

methyl 7-[3,3-difluoro-5-[(E)-non-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate (PubChem CID 144557389) has the molecular formula C21H31F2NO3 and a molecular weight of 383.48 g/mol. Its IUPAC name is methyl 7-[3,3-difluoro-5-[(E)-non-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[3,3-difluoro-5-[(E)-non-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
PubChem CID144557389
Molecular FormulaC21H31F2NO3
Molecular Weight383.48 g/mol
Exact Mass383.23
IUPAC Namemethyl 7-[3,3-difluoro-5-[(E)-non-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
SMILESCCC#CCCC/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C21H31F2NO3/c1-3-4-5-6-7-8-11-14-18-17-21(22,23)20(26)24(18)16-13-10-9-12-15-19(25)27-2/h11,14,18H,3,6-10,12-13,15-17H2,1-2H3/b14-11+
InChIKeyPTCSBCRXLJPKAE-SDNWHVSQSA-N
XLogP4.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 54.49
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'}

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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)-non-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[3,3-difluoro-5-[(E)-non-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate (CID 144557389) is methyl 7-[3,3-difluoro-5-[(E)-non-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[3,3-difluoro-5-[(E)-non-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[3,3-difluoro-5-[(E)-non-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate is CCC#CCCC/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[3,3-difluoro-5-[(E)-non-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is PTCSBCRXLJPKAE-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H31F2NO3/c1-3-4-5-6-7-8-11-14-18-17-21(22,23)20(26)24(18)16-13-10-9-12-15-19(25)27-2/h11,14,18H,3,6-10,12-13,15-17H2,1-2H3/b14-11+.
What are the key properties of methyl 7-[3,3-difluoro-5-[(E)-non-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
methyl 7-[3,3-difluoro-5-[(E)-non-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 383.48 g/mol, XLogP of 4.49, 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)-non-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 144557389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).