methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate

C23H35F2NO4 — CID 72949382

IUPACmethyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
SMILESCCCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C23H35F2NO4/c1-4-5-6-9-12-18(2)20(27)15-14-19-17-23(24,25)22(29)26(19)16-11-8-7-10-13-21(28)30-3/h14-15,18-20,27H,4-5,7-8,10-13,16-17H2,1-3H3/b15-14+/t18-,19-,20+/m0/s1
InChIKeyFSZQXOIHLKQMEG-SDQIFQQYSA-N
MW427.53 g/mol
LogP4.09
Rot. Bonds12

About methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate

methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate (PubChem CID 72949382) has the molecular formula C23H35F2NO4 and a molecular weight of 427.53 g/mol. Its IUPAC name is methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
PubChem CID72949382
Molecular FormulaC23H35F2NO4
Molecular Weight427.53 g/mol
Exact Mass427.25
IUPAC Namemethyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
SMILESCCCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C23H35F2NO4/c1-4-5-6-9-12-18(2)20(27)15-14-19-17-23(24,25)22(29)26(19)16-11-8-7-10-13-21(28)30-3/h14-15,18-20,27H,4-5,7-8,10-13,16-17H2,1-3H3/b15-14+/t18-,19-,20+/m0/s1
InChIKeyFSZQXOIHLKQMEG-SDQIFQQYSA-N
XLogP4.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.09
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-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate (CID 72949382) is methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate is CCCC#CC[C@H](C)[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,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is FSZQXOIHLKQMEG-SDQIFQQYSA-N. The full InChI is InChI=1S/C23H35F2NO4/c1-4-5-6-9-12-18(2)20(27)15-14-19-17-23(24,25)22(29)26(19)16-11-8-7-10-13-21(28)30-3/h14-15,18-20,27H,4-5,7-8,10-13,16-17H2,1-3H3/b15-14+/t18-,19-,20+/m0/s1.
What are the key properties of methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate?
methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 427.53 g/mol, XLogP of 4.09, 12 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,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 72949382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).