phenyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate

C20H18F3NO3 — CID 54096854

IUPACphenyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate
SMILESO=C1CC(c2ccc(C(F)(F)F)cc2)C(CCC(=O)Oc2ccccc2)N1
InChIInChI=1S/C20H18F3NO3/c21-20(22,23)14-8-6-13(7-9-14)16-12-18(25)24-17(16)10-11-19(26)27-15-4-2-1-3-5-15/h1-9,16-17H,10-12H2,(H,24,25)
InChIKeyMXSGXYQIAGIBFZ-UHFFFAOYSA-N
MW377.36 g/mol
LogP4.06
Rot. Bonds5

About phenyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate

phenyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate (PubChem CID 54096854) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is phenyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate.

Molecular Properties

Compound Namephenyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate
PubChem CID54096854
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Namephenyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate
SMILESO=C1CC(c2ccc(C(F)(F)F)cc2)C(CCC(=O)Oc2ccccc2)N1
InChIInChI=1S/C20H18F3NO3/c21-20(22,23)14-8-6-13(7-9-14)16-12-18(25)24-17(16)10-11-19(26)27-15-4-2-1-3-5-15/h1-9,16-17H,10-12H2,(H,24,25)
InChIKeyMXSGXYQIAGIBFZ-UHFFFAOYSA-N
XLogP4.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate
CID 54076639
[3-(trifluoromethyl)phenyl] 3-piperidin-4-ylpropanoate
CID 117125836
phenyl 2-[3-cyclobutyloxy-5-(trifluoromethyl)phenyl]acetate
CID 162181863
2-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
CID 81007862
(4-fluorophenyl) 3-piperidin-4-ylpropanoate
CID 117125845
phenyl (3S)-3-cyclopropyl-4,4,4-trifluorobutanoate
CID 158904220
2-oxo-3-[2-[4-(trifluoromethyl)phenyl]cyclobutyl]propanoic acid
CID 66867722
benzyl (4R)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7160945
phenyl 4-fluorobutanoate
CID 58272686
(4R)-5-benzoyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one
CID 7720649
ethyl (6S)-3-methyl-2-oxo-4-phenyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 51418560
benzyl (6R)-3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 1038416

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate?
The IUPAC name of phenyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate (CID 54096854) is phenyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate.
What is the SMILES notation for phenyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate?
The canonical SMILES for phenyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate is O=C1CC(c2ccc(C(F)(F)F)cc2)C(CCC(=O)Oc2ccccc2)N1.
What is the InChIKey of phenyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate?
The InChIKey is MXSGXYQIAGIBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3/c21-20(22,23)14-8-6-13(7-9-14)16-12-18(25)24-17(16)10-11-19(26)27-15-4-2-1-3-5-15/h1-9,16-17H,10-12H2,(H,24,25).
What are the key properties of phenyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate?
phenyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate has a molecular weight of 377.36 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate is sourced from PubChem (CID 54096854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).