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

C22H31F2NO4 — CID 123951940

IUPACmethyl 7-[3,3-difluoro-5-(4-methyl-3-oxonon-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate
SMILESCCC#CCC(C)C(=O)C=CC1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C22H31F2NO4/c1-4-5-8-11-17(2)19(26)14-13-18-16-22(23,24)21(28)25(18)15-10-7-6-9-12-20(27)29-3/h13-14,17-18H,4,6-7,9-12,15-16H2,1-3H3
InChIKeyOZYKGXZIIBUVQO-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.91
Rot. Bonds11

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

methyl 7-[3,3-difluoro-5-(4-methyl-3-oxonon-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate (PubChem CID 123951940) has the molecular formula C22H31F2NO4 and a molecular weight of 411.49 g/mol. Its IUPAC name is methyl 7-[3,3-difluoro-5-(4-methyl-3-oxonon-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[3,3-difluoro-5-(4-methyl-3-oxonon-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate
PubChem CID123951940
Molecular FormulaC22H31F2NO4
Molecular Weight411.49 g/mol
Exact Mass411.22
IUPAC Namemethyl 7-[3,3-difluoro-5-(4-methyl-3-oxonon-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate
SMILESCCC#CCC(C)C(=O)C=CC1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C22H31F2NO4/c1-4-5-8-11-17(2)19(26)14-13-18-16-22(23,24)21(28)25(18)15-10-7-6-9-12-20(27)29-3/h13-14,17-18H,4,6-7,9-12,15-16H2,1-3H3
InChIKeyOZYKGXZIIBUVQO-UHFFFAOYSA-N
XLogP3.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[3,3-difluoro-5-(4-methyl-3-oxonon-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[3,3-difluoro-5-(4-methyl-3-oxonon-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate (CID 123951940) is methyl 7-[3,3-difluoro-5-(4-methyl-3-oxonon-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[3,3-difluoro-5-(4-methyl-3-oxonon-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[3,3-difluoro-5-(4-methyl-3-oxonon-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate is CCC#CCC(C)C(=O)C=CC1CC(F)(F)C(=O)N1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[3,3-difluoro-5-(4-methyl-3-oxonon-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is OZYKGXZIIBUVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2NO4/c1-4-5-8-11-17(2)19(26)14-13-18-16-22(23,24)21(28)25(18)15-10-7-6-9-12-20(27)29-3/h13-14,17-18H,4,6-7,9-12,15-16H2,1-3H3.
What are the key properties of methyl 7-[3,3-difluoro-5-(4-methyl-3-oxonon-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate?
methyl 7-[3,3-difluoro-5-(4-methyl-3-oxonon-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 411.49 g/mol, XLogP of 3.91, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3,3-difluoro-5-(4-methyl-3-oxonon-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 123951940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).