benzyl 3-(5-oxopyrrolidin-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoate

C21H20F3NO3 — CID 54248120

IUPACbenzyl 3-(5-oxopyrrolidin-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESO=C1CCC(C(CC(=O)OCc2ccccc2)c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C21H20F3NO3/c22-21(23,24)16-8-6-15(7-9-16)17(18-10-11-19(26)25-18)12-20(27)28-13-14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H,25,26)
InChIKeyQUTRHRRLMUUVNW-UHFFFAOYSA-N
MW391.39 g/mol
LogP4.20
Rot. Bonds6

About benzyl 3-(5-oxopyrrolidin-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoate

benzyl 3-(5-oxopyrrolidin-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 54248120) has the molecular formula C21H20F3NO3 and a molecular weight of 391.39 g/mol. Its IUPAC name is benzyl 3-(5-oxopyrrolidin-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namebenzyl 3-(5-oxopyrrolidin-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID54248120
Molecular FormulaC21H20F3NO3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Namebenzyl 3-(5-oxopyrrolidin-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESO=C1CCC(C(CC(=O)OCc2ccccc2)c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C21H20F3NO3/c22-21(23,24)16-8-6-15(7-9-16)17(18-10-11-19(26)25-18)12-20(27)28-13-14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H,25,26)
InChIKeyQUTRHRRLMUUVNW-UHFFFAOYSA-N
XLogP4.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-3-{4-[3-(ethoxycarbonyl)phenyl]phenyl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895822
(2S,3S)-3-{4-[4-(ethoxycarbonyl)phenyl]phenyl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895833
2-Fluorobenzyl (2-oxo-4-phenyl-1-pyrrolidinyl)acetate
CID 2943317
{4-[(S)-1-Amino-2-((3S,4S)-3,4-difluoro-pyrrolidin-1-yl)-2-oxo-ethyl]-cyclohexyl}-carbamic acid benzyl ester
CID 44458509
{4-[(S)-1-Amino-2-((3R,4R)-3,4-difluoro-pyrrolidin-1-yl)-2-oxo-ethyl]-cyclohexyl}-carbamic acid benzyl ester
CID 44458510
{4-[(S)-1-Amino-2-((R)-3-fluoro-pyrrolidin-1-yl)-2-oxo-ethyl]-cyclohexyl}-carbamic acid benzyl ester
CID 44458521
{4-[(S)-1-Amino-2-((S)-3-fluoro-pyrrolidin-1-yl)-2-oxo-ethyl]-cyclohexyl}-carbamic acid benzyl ester
CID 44458523
{4-[(S)-1-Amino-2-(3,3-difluoro-pyrrolidin-1-yl)-2-oxo-ethyl]-cyclohexyl}-carbamic acid benzyl ester
CID 44458534
ethyl 4-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzoate;2,2,2-trifluoroacetic acid
CID 49797087
[2-(Cyclohexylamino)-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl] acetate
CID 3230486
N-cyclohexyl-5-oxo-2-phenyloxolane-3-carboxamide
CID 2947775
4-({1-[(Benzyloxy)carbonyl]prolyl}amino)-3-phenylbutanoic acid
CID 3256466

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(5-oxopyrrolidin-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of benzyl 3-(5-oxopyrrolidin-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoate (CID 54248120) is benzyl 3-(5-oxopyrrolidin-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for benzyl 3-(5-oxopyrrolidin-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for benzyl 3-(5-oxopyrrolidin-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoate is O=C1CCC(C(CC(=O)OCc2ccccc2)c2ccc(C(F)(F)F)cc2)N1.
What is the InChIKey of benzyl 3-(5-oxopyrrolidin-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is QUTRHRRLMUUVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3/c22-21(23,24)16-8-6-15(7-9-16)17(18-10-11-19(26)25-18)12-20(27)28-13-14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H,25,26).
What are the key properties of benzyl 3-(5-oxopyrrolidin-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoate?
benzyl 3-(5-oxopyrrolidin-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 391.39 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(5-oxopyrrolidin-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 54248120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).