(3R)-1-[(2S)-2-(diethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid

C18H23F3N2O3 — CID 125148409

IUPAC(3R)-1-[(2S)-2-(diethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid
SMILESCCN(CC)[C@H](C(=O)N1CC[C@@H](C(=O)O)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H23F3N2O3/c1-3-22(4-2)15(12-6-5-7-14(10-12)18(19,20)21)16(24)23-9-8-13(11-23)17(25)26/h5-7,10,13,15H,3-4,8-9,11H2,1-2H3,(H,25,26)/t13-,15+/m1/s1
InChIKeyJYKYCLLXZCOAJZ-HIFRSBDPSA-N
MW372.39 g/mol
LogP3.02
Rot. Bonds6

About (3R)-1-[(2S)-2-(diethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid

(3R)-1-[(2S)-2-(diethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 125148409) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is (3R)-1-[(2S)-2-(diethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(2S)-2-(diethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID125148409
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Name(3R)-1-[(2S)-2-(diethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid
SMILESCCN(CC)[C@H](C(=O)N1CC[C@@H](C(=O)O)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H23F3N2O3/c1-3-22(4-2)15(12-6-5-7-14(10-12)18(19,20)21)16(24)23-9-8-13(11-23)17(25)26/h5-7,10,13,15H,3-4,8-9,11H2,1-2H3,(H,25,26)/t13-,15+/m1/s1
InChIKeyJYKYCLLXZCOAJZ-HIFRSBDPSA-N
XLogP3.02
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124693007
(3S)-1-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124688507
(3R)-1-[(2R)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 124692978
1-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122004719
1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidine-3-carboxylic acid
CID 119353706
1-[[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-4-carboxylic acid
CID 122000277
1-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-3-carboxylic acid
CID 122000122
1-(4-hydroxypiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one
CID 111969635
1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840
2-(diethylamino)-1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-phenylethanone
CID 56546226
1-[(3-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4006339
3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 64527201

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S)-2-(diethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(2S)-2-(diethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid (CID 125148409) is (3R)-1-[(2S)-2-(diethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(2S)-2-(diethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(2S)-2-(diethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid is CCN(CC)[C@H](C(=O)N1CC[C@@H](C(=O)O)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3R)-1-[(2S)-2-(diethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JYKYCLLXZCOAJZ-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-3-22(4-2)15(12-6-5-7-14(10-12)18(19,20)21)16(24)23-9-8-13(11-23)17(25)26/h5-7,10,13,15H,3-4,8-9,11H2,1-2H3,(H,25,26)/t13-,15+/m1/s1.
What are the key properties of (3R)-1-[(2S)-2-(diethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[(2S)-2-(diethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 372.39 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2S)-2-(diethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125148409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).