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

C24H34F3NO4 — CID 10049764

IUPACethyl 7-[(2S)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)CC[C@@H]1CCC(O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H34F3NO4/c1-2-32-23(31)10-5-3-4-6-15-28-20(12-14-22(28)30)11-13-21(29)17-18-8-7-9-19(16-18)24(25,26)27/h7-9,16,20-21,29H,2-6,10-15,17H2,1H3/t20-,21?/m0/s1
InChIKeySCDNCZWCBZQPPP-BGERDNNASA-N
MW457.53 g/mol
LogP4.89
Rot. Bonds13

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

ethyl 7-[(2S)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoate (PubChem CID 10049764) has the molecular formula C24H34F3NO4 and a molecular weight of 457.53 g/mol. Its IUPAC name is ethyl 7-[(2S)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(2S)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoate
PubChem CID10049764
Molecular FormulaC24H34F3NO4
Molecular Weight457.53 g/mol
Exact Mass457.24
IUPAC Nameethyl 7-[(2S)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)CC[C@@H]1CCC(O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H34F3NO4/c1-2-32-23(31)10-5-3-4-6-15-28-20(12-14-22(28)30)11-13-21(29)17-18-8-7-9-19(16-18)24(25,26)27/h7-9,16,20-21,29H,2-6,10-15,17H2,1H3/t20-,21?/m0/s1
InChIKeySCDNCZWCBZQPPP-BGERDNNASA-N
XLogP4.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.89
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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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(2S)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of ethyl 7-[(2S)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoate (CID 10049764) is ethyl 7-[(2S)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[(2S)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[(2S)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoate is CCOC(=O)CCCCCCN1C(=O)CC[C@@H]1CCC(O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 7-[(2S)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is SCDNCZWCBZQPPP-BGERDNNASA-N. The full InChI is InChI=1S/C24H34F3NO4/c1-2-32-23(31)10-5-3-4-6-15-28-20(12-14-22(28)30)11-13-21(29)17-18-8-7-9-19(16-18)24(25,26)27/h7-9,16,20-21,29H,2-6,10-15,17H2,1H3/t20-,21?/m0/s1.
What are the key properties of ethyl 7-[(2S)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoate?
ethyl 7-[(2S)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 457.53 g/mol, XLogP of 4.89, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(2S)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 10049764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).