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

C25H41F2NO4 — CID 162542233

IUPACtert-butyl 7-[2-(4,4-difluoro-3-oxodec-1-enyl)-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCCCCCC(F)(F)C(=O)C=CC1CCC(=O)N1CCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C25H41F2NO4/c1-5-6-7-11-18-25(26,27)21(29)16-14-20-15-17-22(30)28(20)19-12-9-8-10-13-23(31)32-24(2,3)4/h14,16,20H,5-13,15,17-19H2,1-4H3
InChIKeyYRBVLFNBSZRTRM-UHFFFAOYSA-N
MW457.60 g/mol
LogP6.00
Rot. Bonds15

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

tert-butyl 7-[2-(4,4-difluoro-3-oxodec-1-enyl)-5-oxopyrrolidin-1-yl]heptanoate (PubChem CID 162542233) has the molecular formula C25H41F2NO4 and a molecular weight of 457.60 g/mol. Its IUPAC name is tert-butyl 7-[2-(4,4-difluoro-3-oxodec-1-enyl)-5-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Nametert-butyl 7-[2-(4,4-difluoro-3-oxodec-1-enyl)-5-oxopyrrolidin-1-yl]heptanoate
PubChem CID162542233
Molecular FormulaC25H41F2NO4
Molecular Weight457.60 g/mol
Exact Mass457.30
IUPAC Nametert-butyl 7-[2-(4,4-difluoro-3-oxodec-1-enyl)-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCCCCCC(F)(F)C(=O)C=CC1CCC(=O)N1CCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C25H41F2NO4/c1-5-6-7-11-18-25(26,27)21(29)16-14-20-15-17-22(30)28(20)19-12-9-8-10-13-23(31)32-24(2,3)4/h14,16,20H,5-13,15,17-19H2,1-4H3
InChIKeyYRBVLFNBSZRTRM-UHFFFAOYSA-N
XLogP6.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 56.00
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-(4,4-difluoro-3-oxodec-1-enyl)-5-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of tert-butyl 7-[2-(4,4-difluoro-3-oxodec-1-enyl)-5-oxopyrrolidin-1-yl]heptanoate (CID 162542233) is tert-butyl 7-[2-(4,4-difluoro-3-oxodec-1-enyl)-5-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for tert-butyl 7-[2-(4,4-difluoro-3-oxodec-1-enyl)-5-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for tert-butyl 7-[2-(4,4-difluoro-3-oxodec-1-enyl)-5-oxopyrrolidin-1-yl]heptanoate is CCCCCCC(F)(F)C(=O)C=CC1CCC(=O)N1CCCCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-[2-(4,4-difluoro-3-oxodec-1-enyl)-5-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is YRBVLFNBSZRTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41F2NO4/c1-5-6-7-11-18-25(26,27)21(29)16-14-20-15-17-22(30)28(20)19-12-9-8-10-13-23(31)32-24(2,3)4/h14,16,20H,5-13,15,17-19H2,1-4H3.
What are the key properties of tert-butyl 7-[2-(4,4-difluoro-3-oxodec-1-enyl)-5-oxopyrrolidin-1-yl]heptanoate?
tert-butyl 7-[2-(4,4-difluoro-3-oxodec-1-enyl)-5-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 457.60 g/mol, XLogP of 6.00, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-(4,4-difluoro-3-oxodec-1-enyl)-5-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 162542233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).