methyl 4-[2-[3,3-difluoro-2-oxo-5-[(E)-3-propyloct-1-enyl]pyrrolidin-1-yl]ethyl]benzoate

C25H35F2NO3 — CID 129208053

IUPACmethyl 4-[2-[3,3-difluoro-2-oxo-5-[(E)-3-propyloct-1-enyl]pyrrolidin-1-yl]ethyl]benzoate
SMILESCCCCCC(/C=C/C1CC(F)(F)C(=O)N1CCc1ccc(C(=O)OC)cc1)CCC
InChIInChI=1S/C25H35F2NO3/c1-4-6-7-9-19(8-5-2)12-15-22-18-25(26,27)24(30)28(22)17-16-20-10-13-21(14-11-20)23(29)31-3/h10-15,19,22H,4-9,16-18H2,1-3H3/b15-12+
InChIKeyQXSXMIFNQOGLQP-NTCAYCPXSA-N
MW435.56 g/mol
LogP5.80
Rot. Bonds12

About methyl 4-[2-[3,3-difluoro-2-oxo-5-[(E)-3-propyloct-1-enyl]pyrrolidin-1-yl]ethyl]benzoate

methyl 4-[2-[3,3-difluoro-2-oxo-5-[(E)-3-propyloct-1-enyl]pyrrolidin-1-yl]ethyl]benzoate (PubChem CID 129208053) has the molecular formula C25H35F2NO3 and a molecular weight of 435.56 g/mol. Its IUPAC name is methyl 4-[2-[3,3-difluoro-2-oxo-5-[(E)-3-propyloct-1-enyl]pyrrolidin-1-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3,3-difluoro-2-oxo-5-[(E)-3-propyloct-1-enyl]pyrrolidin-1-yl]ethyl]benzoate
PubChem CID129208053
Molecular FormulaC25H35F2NO3
Molecular Weight435.56 g/mol
Exact Mass435.26
IUPAC Namemethyl 4-[2-[3,3-difluoro-2-oxo-5-[(E)-3-propyloct-1-enyl]pyrrolidin-1-yl]ethyl]benzoate
SMILESCCCCCC(/C=C/C1CC(F)(F)C(=O)N1CCc1ccc(C(=O)OC)cc1)CCC
InChIInChI=1S/C25H35F2NO3/c1-4-6-7-9-19(8-5-2)12-15-22-18-25(26,27)24(30)28(22)17-16-20-10-13-21(14-11-20)23(29)31-3/h10-15,19,22H,4-9,16-18H2,1-3H3/b15-12+
InChIKeyQXSXMIFNQOGLQP-NTCAYCPXSA-N
XLogP5.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.80
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'}

Analyze methyl 4-[2-[3,3-difluoro-2-oxo-5-[(E)-3-propyloct-1-enyl]pyrrolidin-1-yl]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[2-[3,3-difluoro-5-(3-hydroxyoct-1-enyl)-2-oxopyrrolidin-1-yl]ethyl]benzoate
CID 123870301
methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72950257
4-[2-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 72950590
methyl 5-[3-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118160145
methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 90054486
methyl 5-[3-[(5R)-3,3-difluoro-5-[(4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 154150948
4-[2-[(5R)-3,3-difluoro-5-[(3S,4R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 118160276
4-[2-[(5R)-3,3-difluoro-5-[(3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 90026142
methyl 4-[2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]ethyl]benzoate
CID 90026809
methyl 7-[(5R)-3,3-difluoro-5-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 118160442
methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72949739
methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 118691740

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3,3-difluoro-2-oxo-5-[(E)-3-propyloct-1-enyl]pyrrolidin-1-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[3,3-difluoro-2-oxo-5-[(E)-3-propyloct-1-enyl]pyrrolidin-1-yl]ethyl]benzoate (CID 129208053) is methyl 4-[2-[3,3-difluoro-2-oxo-5-[(E)-3-propyloct-1-enyl]pyrrolidin-1-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[3,3-difluoro-2-oxo-5-[(E)-3-propyloct-1-enyl]pyrrolidin-1-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[3,3-difluoro-2-oxo-5-[(E)-3-propyloct-1-enyl]pyrrolidin-1-yl]ethyl]benzoate is CCCCCC(/C=C/C1CC(F)(F)C(=O)N1CCc1ccc(C(=O)OC)cc1)CCC.
What is the InChIKey of methyl 4-[2-[3,3-difluoro-2-oxo-5-[(E)-3-propyloct-1-enyl]pyrrolidin-1-yl]ethyl]benzoate?
The InChIKey is QXSXMIFNQOGLQP-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H35F2NO3/c1-4-6-7-9-19(8-5-2)12-15-22-18-25(26,27)24(30)28(22)17-16-20-10-13-21(14-11-20)23(29)31-3/h10-15,19,22H,4-9,16-18H2,1-3H3/b15-12+.
What are the key properties of methyl 4-[2-[3,3-difluoro-2-oxo-5-[(E)-3-propyloct-1-enyl]pyrrolidin-1-yl]ethyl]benzoate?
methyl 4-[2-[3,3-difluoro-2-oxo-5-[(E)-3-propyloct-1-enyl]pyrrolidin-1-yl]ethyl]benzoate has a molecular weight of 435.56 g/mol, XLogP of 5.80, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3,3-difluoro-2-oxo-5-[(E)-3-propyloct-1-enyl]pyrrolidin-1-yl]ethyl]benzoate is sourced from PubChem (CID 129208053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).