tert-butyl 7-[2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate

C23H37F2NO4 — CID 13025451

IUPACtert-butyl 7-[2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCCCC(F)(F)C(=O)/C=C/C1CCC(=O)N1CCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C23H37F2NO4/c1-5-6-16-23(24,25)19(27)14-12-18-13-15-20(28)26(18)17-10-8-7-9-11-21(29)30-22(2,3)4/h12,14,18H,5-11,13,15-17H2,1-4H3/b14-12+
InChIKeyHDVHSTKDBQUKLU-WYMLVPIESA-N
MW429.55 g/mol
LogP5.22
Rot. Bonds13

About tert-butyl 7-[2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate

tert-butyl 7-[2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate (PubChem CID 13025451) has the molecular formula C23H37F2NO4 and a molecular weight of 429.55 g/mol. Its IUPAC name is tert-butyl 7-[2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Nametert-butyl 7-[2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
PubChem CID13025451
Molecular FormulaC23H37F2NO4
Molecular Weight429.55 g/mol
Exact Mass429.27
IUPAC Nametert-butyl 7-[2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCCCC(F)(F)C(=O)/C=C/C1CCC(=O)N1CCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C23H37F2NO4/c1-5-6-16-23(24,25)19(27)14-12-18-13-15-20(28)26(18)17-10-8-7-9-11-21(29)30-22(2,3)4/h12,14,18H,5-11,13,15-17H2,1-4H3/b14-12+
InChIKeyHDVHSTKDBQUKLU-WYMLVPIESA-N
XLogP5.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of tert-butyl 7-[2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate (CID 13025451) is tert-butyl 7-[2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for tert-butyl 7-[2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for tert-butyl 7-[2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate is CCCCC(F)(F)C(=O)/C=C/C1CCC(=O)N1CCCCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-[2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is HDVHSTKDBQUKLU-WYMLVPIESA-N. The full InChI is InChI=1S/C23H37F2NO4/c1-5-6-16-23(24,25)19(27)14-12-18-13-15-20(28)26(18)17-10-8-7-9-11-21(29)30-22(2,3)4/h12,14,18H,5-11,13,15-17H2,1-4H3/b14-12+.
What are the key properties of tert-butyl 7-[2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
tert-butyl 7-[2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 429.55 g/mol, XLogP of 5.22, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 13025451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).