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

C23H41F2NO4 — CID 162546657

IUPACtert-butyl 7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCCCC(F)(F)C(O)CCC1CCC(=O)N1CCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C23H41F2NO4/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/h18-19,27H,5-17H2,1-4H3
InChIKeyIJJDPUAOHAZUPH-UHFFFAOYSA-N
MW433.58 g/mol
LogP5.24
Rot. Bonds14

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

tert-butyl 7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxopyrrolidin-1-yl]heptanoate (PubChem CID 162546657) has the molecular formula C23H41F2NO4 and a molecular weight of 433.58 g/mol. Its IUPAC name is tert-butyl 7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Nametert-butyl 7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxopyrrolidin-1-yl]heptanoate
PubChem CID162546657
Molecular FormulaC23H41F2NO4
Molecular Weight433.58 g/mol
Exact Mass433.30
IUPAC Nametert-butyl 7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCCCC(F)(F)C(O)CCC1CCC(=O)N1CCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C23H41F2NO4/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/h18-19,27H,5-17H2,1-4H3
InChIKeyIJJDPUAOHAZUPH-UHFFFAOYSA-N
XLogP5.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(3-Hydroxyoctyl)-5-oxopyrrolidin-1-YL]heptanoic acid
CID 44269516
7-[(S)-2-(3-Hydroxy-octyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44269486
7-[(R)-2-(3-Hydroxy-octyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44269464
7-[4-Hydroxynonyl-(2,2,2-trifluoroacetyl)amino]heptanoic acid
CID 21503924
7-[Acetyl-(9,9,9-trifluoro-4-hydroxynonyl)amino]heptanoic acid
CID 21503970
tert-Butyl (R)-2-(3-ethoxy-3-oxopropyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 117927762
(R)-3-(1-(tert-butoxycarbonyl)-4,4-difluoropyrrolidin-2-yl)propanoic acid
CID 117939352
(S)-tert-butyl 2-(3-ethoxy-3-oxopropyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 118102735
(R)-5-(1-(tert-butoxycarbonyl)-4,4-difluoropyrrolidin-2-yl)pentanoic acid
CID 118102746
(S)-5-(1-(tert-butoxycarbonyl)-4,4-difluoropyrrolidin-2-yl)pentanoic acid
CID 118102829
(R)-tert-butyl 2-(5-ethoxy-5-oxopentyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 118102939
(S)-tert-butyl 2-(5-ethoxy-5-oxopentyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 118102944

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of tert-butyl 7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxopyrrolidin-1-yl]heptanoate (CID 162546657) is tert-butyl 7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for tert-butyl 7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for tert-butyl 7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxopyrrolidin-1-yl]heptanoate is CCCCC(F)(F)C(O)CCC1CCC(=O)N1CCCCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is IJJDPUAOHAZUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41F2NO4/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/h18-19,27H,5-17H2,1-4H3.
What are the key properties of tert-butyl 7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxopyrrolidin-1-yl]heptanoate?
tert-butyl 7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 433.58 g/mol, XLogP of 5.24, 14 rotatable bonds, 1 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-hydroxyoctyl)-5-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 162546657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).