ethyl (3R,5S)-1-benzyl-5-(trifluoromethyl)pyrrolidine-3-carboxylate

C15H18F3NO2 — CID 71537980

IUPACethyl (3R,5S)-1-benzyl-5-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](C(F)(F)F)N(Cc2ccccc2)C1
InChIInChI=1S/C15H18F3NO2/c1-2-21-14(20)12-8-13(15(16,17)18)19(10-12)9-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-,13+/m1/s1
InChIKeyVRHSRTQHWKDODS-OLZOCXBDSA-N
MW301.31 g/mol
LogP3.00
Rot. Bonds4

About ethyl (3R,5S)-1-benzyl-5-(trifluoromethyl)pyrrolidine-3-carboxylate

ethyl (3R,5S)-1-benzyl-5-(trifluoromethyl)pyrrolidine-3-carboxylate (PubChem CID 71537980) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is ethyl (3R,5S)-1-benzyl-5-(trifluoromethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,5S)-1-benzyl-5-(trifluoromethyl)pyrrolidine-3-carboxylate
PubChem CID71537980
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Nameethyl (3R,5S)-1-benzyl-5-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](C(F)(F)F)N(Cc2ccccc2)C1
InChIInChI=1S/C15H18F3NO2/c1-2-21-14(20)12-8-13(15(16,17)18)19(10-12)9-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-,13+/m1/s1
InChIKeyVRHSRTQHWKDODS-OLZOCXBDSA-N
XLogP3.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
ethyl (4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate
CID 126657992
ethyl 5-benzyl-1-methylpiperidine-3-carboxylate
CID 66614658
ethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate
CID 23248596
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635
ethyl (2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate
CID 23248578
1-O-benzyl 3-O-ethyl (3S,5S)-5-fluoropiperidine-1,3-dicarboxylate
CID 99770766
(2S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 175883801
methyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate
CID 129390617
ethyl 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 14470232
1-O-benzyl 3-O-ethyl (3R,5R)-5-hydroxypiperidine-1,3-dicarboxylate
CID 86318907

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5S)-1-benzyl-5-(trifluoromethyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R,5S)-1-benzyl-5-(trifluoromethyl)pyrrolidine-3-carboxylate (CID 71537980) is ethyl (3R,5S)-1-benzyl-5-(trifluoromethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,5S)-1-benzyl-5-(trifluoromethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,5S)-1-benzyl-5-(trifluoromethyl)pyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1C[C@@H](C(F)(F)F)N(Cc2ccccc2)C1.
What is the InChIKey of ethyl (3R,5S)-1-benzyl-5-(trifluoromethyl)pyrrolidine-3-carboxylate?
The InChIKey is VRHSRTQHWKDODS-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-2-21-14(20)12-8-13(15(16,17)18)19(10-12)9-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of ethyl (3R,5S)-1-benzyl-5-(trifluoromethyl)pyrrolidine-3-carboxylate?
ethyl (3R,5S)-1-benzyl-5-(trifluoromethyl)pyrrolidine-3-carboxylate has a molecular weight of 301.31 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5S)-1-benzyl-5-(trifluoromethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 71537980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).