(3R,4R)-1-benzyl-3-ethyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H18F3NO2 — CID 67132399

IUPAC(3R,4R)-1-benzyl-3-ethyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC[C@]1(C(=O)O)CN(Cc2ccccc2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C15H18F3NO2/c1-2-14(13(20)21)10-19(9-12(14)15(16,17)18)8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,20,21)/t12-,14-/m0/s1
InChIKeyYZLHSTBDQYDNBA-JSGCOSHPSA-N
MW301.31 g/mol
LogP3.16
Rot. Bonds4

About (3R,4R)-1-benzyl-3-ethyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3R,4R)-1-benzyl-3-ethyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 67132399) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-3-ethyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-benzyl-3-ethyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID67132399
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name(3R,4R)-1-benzyl-3-ethyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC[C@]1(C(=O)O)CN(Cc2ccccc2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C15H18F3NO2/c1-2-14(13(20)21)10-19(9-12(14)15(16,17)18)8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,20,21)/t12-,14-/m0/s1
InChIKeyYZLHSTBDQYDNBA-JSGCOSHPSA-N
XLogP3.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-((4-Methylphenyl)methyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2742110
1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
CID 99024
1-(4-Nonylbenzyl)pyrrolidine-3-carboxylic acid
CID 10215259
1-(4-Fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2780702
Methyl 1-benzylpyrrolidine-3-carboxylate
CID 4610751
1-benzylpyrrolidine-3-carboxylic Acid
CID 4617348
1-Benzyl-4-methyl-pyrrolidine-3-carboxylic acid methyl ester
CID 6558973
Ethyl 6-benzyl-2-oxa-6-azaspiro(3.4)octane-8-carboxylate
CID 119030500
ethyl (3S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 73349672
(3S,4R)-Ethyl 1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 73354189
1-(4-Isopropylbenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 3918504
5-Oxo-1-[4-(trifluoromethyl)benzyl]pyrrolidine-3-carboxylic acid
CID 2739201

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzyl-3-ethyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-benzyl-3-ethyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 67132399) is (3R,4R)-1-benzyl-3-ethyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-benzyl-3-ethyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-benzyl-3-ethyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC[C@]1(C(=O)O)CN(Cc2ccccc2)C[C@@H]1C(F)(F)F.
What is the InChIKey of (3R,4R)-1-benzyl-3-ethyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YZLHSTBDQYDNBA-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-2-14(13(20)21)10-19(9-12(14)15(16,17)18)8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,20,21)/t12-,14-/m0/s1.
What are the key properties of (3R,4R)-1-benzyl-3-ethyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-1-benzyl-3-ethyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 301.31 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-benzyl-3-ethyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 67132399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).