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

C20H20F3NO2 — CID 67374843

IUPACethyl (2R,5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CC[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-ZWKOTPCHSA-N
MW363.38 g/mol
LogP4.37
Rot. Bonds5

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

ethyl (2R,5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate (PubChem CID 67374843) has the molecular formula C20H20F3NO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is ethyl (2R,5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate
PubChem CID67374843
Molecular FormulaC20H20F3NO2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Nameethyl (2R,5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CC[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-ZWKOTPCHSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R,5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate (CID 67374843) is ethyl (2R,5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R,5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@H]1CC[C@@H](c2cc(F)c(F)c(F)c2)N1Cc1ccccc1.
What is the InChIKey of ethyl (2R,5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate?
The InChIKey is LRRSRGXIRKGSLT-ZWKOTPCHSA-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 (2R,5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate?
ethyl (2R,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 (2R,5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 67374843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).