methyl 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate

C20H33F2NO4 — CID 72950087

IUPACmethyl 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
SMILESCCCCC[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C20H33F2NO4/c1-3-4-7-10-17(24)13-12-16-15-20(21,22)19(26)23(16)14-9-6-5-8-11-18(25)27-2/h12-13,16-17,24H,3-11,14-15H2,1-2H3/b13-12+/t16-,17-/m0/s1
InChIKeyHHSQKMPZLSWQPP-CPQFKCLQSA-N
MW389.48 g/mol
LogP3.84
Rot. Bonds13

About methyl 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate

methyl 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate (PubChem CID 72950087) has the molecular formula C20H33F2NO4 and a molecular weight of 389.48 g/mol. Its IUPAC name is methyl 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
PubChem CID72950087
Molecular FormulaC20H33F2NO4
Molecular Weight389.48 g/mol
Exact Mass389.24
IUPAC Namemethyl 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
SMILESCCCCC[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C20H33F2NO4/c1-3-4-7-10-17(24)13-12-16-15-20(21,22)19(26)23(16)14-9-6-5-8-11-18(25)27-2/h12-13,16-17,24H,3-11,14-15H2,1-2H3/b13-12+/t16-,17-/m0/s1
InChIKeyHHSQKMPZLSWQPP-CPQFKCLQSA-N
XLogP3.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.84
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate (CID 72950087) is methyl 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate is CCCCC[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-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is HHSQKMPZLSWQPP-CPQFKCLQSA-N. The full InChI is InChI=1S/C20H33F2NO4/c1-3-4-7-10-17(24)13-12-16-15-20(21,22)19(26)23(16)14-9-6-5-8-11-18(25)27-2/h12-13,16-17,24H,3-11,14-15H2,1-2H3/b13-12+/t16-,17-/m0/s1.
What are the key properties of methyl 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate?
methyl 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 389.48 g/mol, XLogP of 3.84, 13 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-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 72950087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).