ethyl (5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate

C20H20F3NO2 — CID 90809176

IUPACethyl (5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CC[C@@H](c2cc(F)c(F)c(F)c2)N1Cc1ccccc1
InChIInChI=1S/C20H20F3NO2/c1-2-26-20(25)18-9-8-17(14-10-15(21)19(23)16(22)11-14)24(18)12-13-6-4-3-5-7-13/h3-7,10-11,17-18H,2,8-9,12H2,1H3/t17-,18?/m0/s1
InChIKeyLRRSRGXIRKGSLT-ZENAZSQFSA-N
MW363.38 g/mol
LogP4.37
Rot. Bonds5

About ethyl (5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate

ethyl (5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate (PubChem CID 90809176) has the molecular formula C20H20F3NO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is ethyl (5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate
PubChem CID90809176
Molecular FormulaC20H20F3NO2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Nameethyl (5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CC[C@@H](c2cc(F)c(F)c(F)c2)N1Cc1ccccc1
InChIInChI=1S/C20H20F3NO2/c1-2-26-20(25)18-9-8-17(14-10-15(21)19(23)16(22)11-14)24(18)12-13-6-4-3-5-7-13/h3-7,10-11,17-18H,2,8-9,12H2,1H3/t17-,18?/m0/s1
InChIKeyLRRSRGXIRKGSLT-ZENAZSQFSA-N
XLogP4.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
ethyl 1-methyl-5-phenylpyrrolidine-2-carboxylate
CID 14031444
methyl (2R,5S)-1-benzyl-5-carbamoylpyrrolidine-2-carboxylate
CID 57408622
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
(2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid
CID 139695326
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate
CID 67372399
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
ethyl (2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carboxylate
CID 765373

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate (CID 90809176) is ethyl (5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate is CCOC(=O)C1CC[C@@H](c2cc(F)c(F)c(F)c2)N1Cc1ccccc1.
What is the InChIKey of ethyl (5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate?
The InChIKey is LRRSRGXIRKGSLT-ZENAZSQFSA-N. The full InChI is InChI=1S/C20H20F3NO2/c1-2-26-20(25)18-9-8-17(14-10-15(21)19(23)16(22)11-14)24(18)12-13-6-4-3-5-7-13/h3-7,10-11,17-18H,2,8-9,12H2,1H3/t17-,18?/m0/s1.
What are the key properties of ethyl (5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate?
ethyl (5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate has a molecular weight of 363.38 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 90809176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).