benzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate

C20H17F4NO3 — CID 166200565

IUPACbenzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CCCN1C(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C20H17F4NO3/c21-16-9-8-14(11-15(16)20(22,23)24)18(26)25-10-4-7-17(25)19(27)28-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,17H,4,7,10,12H2
InChIKeyWWAPSXLJWVNSDB-UHFFFAOYSA-N
MW395.35 g/mol
LogP4.19
Rot. Bonds4

About benzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate

benzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate (PubChem CID 166200565) has the molecular formula C20H17F4NO3 and a molecular weight of 395.35 g/mol. Its IUPAC name is benzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
PubChem CID166200565
Molecular FormulaC20H17F4NO3
Molecular Weight395.35 g/mol
Exact Mass395.11
IUPAC Namebenzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CCCN1C(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C20H17F4NO3/c21-16-9-8-14(11-15(16)20(22,23)24)18(26)25-10-4-7-17(25)19(27)28-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,17H,4,7,10,12H2
InChIKeyWWAPSXLJWVNSDB-UHFFFAOYSA-N
XLogP4.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S)-1-[3,5-bis(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 10599446
(2S)-N-benzyl-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049748
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 60589048
benzyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate
CID 95233575
benzyl (2S)-1-(6-chloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 95233599
benzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54082754
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
pentadecyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739323
decyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739319
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
[2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 80662907
benzyl (2R)-1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 1270397

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate (CID 166200565) is benzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate is O=C(OCc1ccccc1)C1CCCN1C(=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of benzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is WWAPSXLJWVNSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4NO3/c21-16-9-8-14(11-15(16)20(22,23)24)18(26)25-10-4-7-17(25)19(27)28-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,17H,4,7,10,12H2.
What are the key properties of benzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
benzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 395.35 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 166200565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).