7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid

C19H31F2NO3 — CID 129208041

IUPAC7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESCCCCCC/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C19H31F2NO3/c1-2-3-4-5-6-9-12-16-15-19(20,21)18(25)22(16)14-11-8-7-10-13-17(23)24/h9,12,16H,2-8,10-11,13-15H2,1H3,(H,23,24)/b12-9+
InChIKeyKXPDKCWTUMRKIP-FMIVXFBMSA-N
MW359.46 g/mol
LogP4.78
Rot. Bonds13

About 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid

7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 129208041) has the molecular formula C19H31F2NO3 and a molecular weight of 359.46 g/mol. Its IUPAC name is 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID129208041
Molecular FormulaC19H31F2NO3
Molecular Weight359.46 g/mol
Exact Mass359.23
IUPAC Name7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESCCCCCC/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C19H31F2NO3/c1-2-3-4-5-6-9-12-16-15-19(20,21)18(25)22(16)14-11-8-7-10-13-17(23)24/h9,12,16H,2-8,10-11,13-15H2,1H3,(H,23,24)/b12-9+
InChIKeyKXPDKCWTUMRKIP-FMIVXFBMSA-N
XLogP4.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 72950089
13-(N-Isopropylheptanamido)tridec-8(Z)-enoic acid
CID 44235173
(Z)-16-[butanoyl(propan-2-yl)amino]hexadec-11-enoic acid
CID 46852953
7-[2-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 13025449
7-[2-[(E)-4,4-difluoro-3-hydroxy-3-methyloct-1-enyl]-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid
CID 20455156
7-[2-(3-Hydroxy-3-methyl-4,4-difluoro-1-octen-1-yl)-5-oxopyrrolidin-1-yl]-6-oxo-heptanoic acid
CID 54319933
methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72949917
methyl 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72949918
7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxynon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 72949919
methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72950086
methyl 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72950087
methyl 7-[(5R)-3,3-difluoro-5-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72950088

Frequently Asked Questions

What is the IUPAC name of 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid (CID 129208041) is 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid is CCCCCC/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is KXPDKCWTUMRKIP-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H31F2NO3/c1-2-3-4-5-6-9-12-16-15-19(20,21)18(25)22(16)14-11-8-7-10-13-17(23)24/h9,12,16H,2-8,10-11,13-15H2,1H3,(H,23,24)/b12-9+.
What are the key properties of 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 359.46 g/mol, XLogP of 4.78, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 129208041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).