(3S,4S)-4-methyl-1-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-3-carboxylic acid

C17H18F3N3O3 — CID 122120883

IUPAC(3S,4S)-4-methyl-1-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-3-carboxylic acid
SMILESCC(c1nc(-c2cccc(C(F)(F)F)c2)no1)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C17H18F3N3O3/c1-9-7-23(8-13(9)16(24)25)10(2)15-21-14(22-26-15)11-4-3-5-12(6-11)17(18,19)20/h3-6,9-10,13H,7-8H2,1-2H3,(H,24,25)/t9-,10?,13-/m1/s1
InChIKeyOUOMDBSWAQYOOU-NDAPUWOLSA-N
MW369.34 g/mol
LogP3.47
Rot. Bonds4

About (3S,4S)-4-methyl-1-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 122120883) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-3-carboxylic acid
PubChem CID122120883
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name(3S,4S)-4-methyl-1-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-3-carboxylic acid
SMILESCC(c1nc(-c2cccc(C(F)(F)F)c2)no1)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C17H18F3N3O3/c1-9-7-23(8-13(9)16(24)25)10(2)15-21-14(22-26-15)11-4-3-5-12(6-11)17(18,19)20/h3-6,9-10,13H,7-8H2,1-2H3,(H,24,25)/t9-,10?,13-/m1/s1
InChIKeyOUOMDBSWAQYOOU-NDAPUWOLSA-N
XLogP3.47
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethyl-1-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-amine
CID 155957007
N,N-di(propan-2-yl)-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]propanamide
CID 60512834
methyl 4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,4-diazepane-1-carboxylate
CID 71934408
3-ethyl-5-[1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 60512779
(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 66264287
N-(dicyclopropylmethyl)-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide
CID 60512591
4-phenoxy-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]butan-1-one
CID 55728524
1-[3-nitro-4-[4-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenyl]ethanone
CID 52908466
methyl 4-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzoate
CID 60512684
(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone
CID 55973253
2-(3,5-dimethylpyrazol-1-yl)-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone
CID 55847757
N-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclobutanecarboxamide
CID 91635714

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-3-carboxylic acid (CID 122120883) is (3S,4S)-4-methyl-1-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-3-carboxylic acid is CC(c1nc(-c2cccc(C(F)(F)F)c2)no1)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-4-methyl-1-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is OUOMDBSWAQYOOU-NDAPUWOLSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-9-7-23(8-13(9)16(24)25)10(2)15-21-14(22-26-15)11-4-3-5-12(6-11)17(18,19)20/h3-6,9-10,13H,7-8H2,1-2H3,(H,24,25)/t9-,10?,13-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 369.34 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122120883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).