ethyl 7-[(5S)-2-oxo-5-[3-oxo-4-[2-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate

C24H32F3NO4 — CID 10151625

IUPACethyl 7-[(5S)-2-oxo-5-[3-oxo-4-[2-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)CC[C@@H]1CCC(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C24H32F3NO4/c1-2-32-23(31)11-5-3-4-8-16-28-19(13-15-22(28)30)12-14-20(29)17-18-9-6-7-10-21(18)24(25,26)27/h6-7,9-10,19H,2-5,8,11-17H2,1H3/t19-/m0/s1
InChIKeyDBRZLWVRZPRRSL-IBGZPJMESA-N
MW455.52 g/mol
LogP5.10
Rot. Bonds13

About ethyl 7-[(5S)-2-oxo-5-[3-oxo-4-[2-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate

ethyl 7-[(5S)-2-oxo-5-[3-oxo-4-[2-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate (PubChem CID 10151625) has the molecular formula C24H32F3NO4 and a molecular weight of 455.52 g/mol. Its IUPAC name is ethyl 7-[(5S)-2-oxo-5-[3-oxo-4-[2-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(5S)-2-oxo-5-[3-oxo-4-[2-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate
PubChem CID10151625
Molecular FormulaC24H32F3NO4
Molecular Weight455.52 g/mol
Exact Mass455.23
IUPAC Nameethyl 7-[(5S)-2-oxo-5-[3-oxo-4-[2-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)CC[C@@H]1CCC(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C24H32F3NO4/c1-2-32-23(31)11-5-3-4-8-16-28-19(13-15-22(28)30)12-14-20(29)17-18-9-6-7-10-21(18)24(25,26)27/h6-7,9-10,19H,2-5,8,11-17H2,1H3/t19-/m0/s1
InChIKeyDBRZLWVRZPRRSL-IBGZPJMESA-N
XLogP5.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 7-[(5S)-2-oxo-5-[3-oxo-4-[2-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate with MolForge

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Related Compounds

7-((R)-3,3-difluoro-5-((3S,4S,E)-3-hydroxy-4-methyl-7-phenylhept-1-en-1-yl)-2-oxopyrrolidin-1-yl)heptanoic acid
CID 72949915
7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 72950260
ethyl 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 57392193
Ethyl 1-[(2-oxo-1-pyrrolidinyl)acetyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate
CID 42244478
Ethyl 1-(1-cyclohexen-1-ylacetyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate
CID 42525447
ethyl 7-[(2S)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 10049764
ethyl 7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 10072713
7-[(5S)-2-oxo-5-[(E)-3-oxo-4-[2-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid
CID 10151137
Ethyl 7-[(5S)-2-oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate
CID 10151624
7-[(5S)-2-oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoic Acid
CID 10173411
7-[(5S)-2-oxo-5-[3-oxo-4-[2-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoic acid
CID 10287961
7-[2-oxo-5-[(E)-3-oxo-4-[3-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidin-1-yl]heptanoic Acid
CID 10410140

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(5S)-2-oxo-5-[3-oxo-4-[2-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate?
The IUPAC name of ethyl 7-[(5S)-2-oxo-5-[3-oxo-4-[2-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate (CID 10151625) is ethyl 7-[(5S)-2-oxo-5-[3-oxo-4-[2-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[(5S)-2-oxo-5-[3-oxo-4-[2-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[(5S)-2-oxo-5-[3-oxo-4-[2-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate is CCOC(=O)CCCCCCN1C(=O)CC[C@@H]1CCC(=O)Cc1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 7-[(5S)-2-oxo-5-[3-oxo-4-[2-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate?
The InChIKey is DBRZLWVRZPRRSL-IBGZPJMESA-N. The full InChI is InChI=1S/C24H32F3NO4/c1-2-32-23(31)11-5-3-4-8-16-28-19(13-15-22(28)30)12-14-20(29)17-18-9-6-7-10-21(18)24(25,26)27/h6-7,9-10,19H,2-5,8,11-17H2,1H3/t19-/m0/s1.
What are the key properties of ethyl 7-[(5S)-2-oxo-5-[3-oxo-4-[2-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate?
ethyl 7-[(5S)-2-oxo-5-[3-oxo-4-[2-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate has a molecular weight of 455.52 g/mol, XLogP of 5.10, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(5S)-2-oxo-5-[3-oxo-4-[2-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 10151625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).