(2S,4R)-4-(dimethylamino)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid

C16H19F3N2O3 — CID 118780387

IUPAC(2S,4R)-4-(dimethylamino)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid
SMILESCN(C)[C@@H]1C[C@@H](C(=O)O)N(C(=O)Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H19F3N2O3/c1-20(2)12-8-13(15(23)24)21(9-12)14(22)7-10-3-5-11(6-4-10)16(17,18)19/h3-6,12-13H,7-9H2,1-2H3,(H,23,24)/t12-,13+/m1/s1
InChIKeyXNKJZONPFOZELM-OLZOCXBDSA-N
MW344.33 g/mol
LogP1.86
Rot. Bonds4

About (2S,4R)-4-(dimethylamino)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-(dimethylamino)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 118780387) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is (2S,4R)-4-(dimethylamino)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(dimethylamino)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID118780387
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Name(2S,4R)-4-(dimethylamino)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid
SMILESCN(C)[C@@H]1C[C@@H](C(=O)O)N(C(=O)Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H19F3N2O3/c1-20(2)12-8-13(15(23)24)21(9-12)14(22)7-10-3-5-11(6-4-10)16(17,18)19/h3-6,12-13H,7-9H2,1-2H3,(H,23,24)/t12-,13+/m1/s1
InChIKeyXNKJZONPFOZELM-OLZOCXBDSA-N
XLogP1.86
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid
CID 78920281
1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 91773729
4-(dimethylamino)pyrrolidine-1,2-dicarboxylic acid
CID 76529635
N-tert-butyl-3-[2-[4-(trifluoromethyl)phenyl]acetyl]-1,3-thiazolidine-4-carboxamide
CID 60618098
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 134713031
1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 129353255
2-methyl-3-pyrrolidin-1-yl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid
CID 67655734
(2S)-4-hydroxy-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61151655
(2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 30120664
(3R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 124699963
1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one
CID 167951325
1-(2,6-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 63909222

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(dimethylamino)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(dimethylamino)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid (CID 118780387) is (2S,4R)-4-(dimethylamino)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(dimethylamino)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(dimethylamino)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid is CN(C)[C@@H]1C[C@@H](C(=O)O)N(C(=O)Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (2S,4R)-4-(dimethylamino)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XNKJZONPFOZELM-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-20(2)12-8-13(15(23)24)21(9-12)14(22)7-10-3-5-11(6-4-10)16(17,18)19/h3-6,12-13H,7-9H2,1-2H3,(H,23,24)/t12-,13+/m1/s1.
What are the key properties of (2S,4R)-4-(dimethylamino)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(dimethylamino)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 344.33 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(dimethylamino)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118780387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).