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

C23H35F2NO3 — CID 162566734

IUPACmethyl 7-[(5R)-5-[(E,3R,4S)-3,4-dimethylnon-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate
SMILESCCC#CC[C@H](C)[C@@H](C)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C23H35F2NO3/c1-5-6-9-12-18(2)19(3)14-15-20-17-23(24,25)22(28)26(20)16-11-8-7-10-13-21(27)29-4/h14-15,18-20H,5,7-8,10-13,16-17H2,1-4H3/b15-14+/t18-,19-,20-/m0/s1
InChIKeyUSNJABMHYXSMON-UGUMXLRLSA-N
MW411.53 g/mol
LogP4.98
Rot. Bonds11

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

methyl 7-[(5R)-5-[(E,3R,4S)-3,4-dimethylnon-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate (PubChem CID 162566734) has the molecular formula C23H35F2NO3 and a molecular weight of 411.53 g/mol. Its IUPAC name is methyl 7-[(5R)-5-[(E,3R,4S)-3,4-dimethylnon-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(5R)-5-[(E,3R,4S)-3,4-dimethylnon-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate
PubChem CID162566734
Molecular FormulaC23H35F2NO3
Molecular Weight411.53 g/mol
Exact Mass411.26
IUPAC Namemethyl 7-[(5R)-5-[(E,3R,4S)-3,4-dimethylnon-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate
SMILESCCC#CC[C@H](C)[C@@H](C)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C23H35F2NO3/c1-5-6-9-12-18(2)19(3)14-15-20-17-23(24,25)22(28)26(20)16-11-8-7-10-13-21(27)29-4/h14-15,18-20H,5,7-8,10-13,16-17H2,1-4H3/b15-14+/t18-,19-,20-/m0/s1
InChIKeyUSNJABMHYXSMON-UGUMXLRLSA-N
XLogP4.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.98
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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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(5R)-5-[(E,3R,4S)-3,4-dimethylnon-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[(5R)-5-[(E,3R,4S)-3,4-dimethylnon-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate (CID 162566734) is methyl 7-[(5R)-5-[(E,3R,4S)-3,4-dimethylnon-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(5R)-5-[(E,3R,4S)-3,4-dimethylnon-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(5R)-5-[(E,3R,4S)-3,4-dimethylnon-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate is CCC#CC[C@H](C)[C@@H](C)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(5R)-5-[(E,3R,4S)-3,4-dimethylnon-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is USNJABMHYXSMON-UGUMXLRLSA-N. The full InChI is InChI=1S/C23H35F2NO3/c1-5-6-9-12-18(2)19(3)14-15-20-17-23(24,25)22(28)26(20)16-11-8-7-10-13-21(27)29-4/h14-15,18-20H,5,7-8,10-13,16-17H2,1-4H3/b15-14+/t18-,19-,20-/m0/s1.
What are the key properties of methyl 7-[(5R)-5-[(E,3R,4S)-3,4-dimethylnon-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate?
methyl 7-[(5R)-5-[(E,3R,4S)-3,4-dimethylnon-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 411.53 g/mol, XLogP of 4.98, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(5R)-5-[(E,3R,4S)-3,4-dimethylnon-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 162566734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).