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

C15H14F3N3O4 — CID 122063598

IUPAC(3S,4S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(-c2noc(N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)n2)cc1
InChIInChI=1S/C15H14F3N3O4/c1-24-9-4-2-8(3-5-9)12-19-14(25-20-12)21-6-10(13(22)23)11(7-21)15(16,17)18/h2-5,10-11H,6-7H2,1H3,(H,22,23)/t10-,11-/m1/s1
InChIKeyVKQGLRRRGQIPRI-GHMZBOCLSA-N
MW357.29 g/mol
LogP2.44
Rot. Bonds4

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

(3S,4S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063598) has the molecular formula C15H14F3N3O4 and a molecular weight of 357.29 g/mol. Its IUPAC name is (3S,4S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063598
Molecular FormulaC15H14F3N3O4
Molecular Weight357.29 g/mol
Exact Mass357.09
IUPAC Name(3S,4S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(-c2noc(N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)n2)cc1
InChIInChI=1S/C15H14F3N3O4/c1-24-9-4-2-8(3-5-9)12-19-14(25-20-12)21-6-10(13(22)23)11(7-21)15(16,17)18/h2-5,10-11H,6-7H2,1H3,(H,22,23)/t10-,11-/m1/s1
InChIKeyVKQGLRRRGQIPRI-GHMZBOCLSA-N
XLogP2.44
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 22519568
1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 126459659
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
CID 103552019
1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylcyclohexyl)piperidine-3-carboxamide
CID 20904897
3-(4-methoxyphenyl)-5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1,2,4-oxadiazole
CID 167823383
N-(3,5-dimethoxyphenyl)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carboxamide
CID 46358363
1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 46257727
3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxylic acid
CID 25249929
(3S,4S)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953784
(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-amine
CID 72912750
tert-butyl 3-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 175941744
(3S,4S)-1-[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950186

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063598) is (3S,4S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1ccc(-c2noc(N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)n2)cc1.
What is the InChIKey of (3S,4S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VKQGLRRRGQIPRI-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H14F3N3O4/c1-24-9-4-2-8(3-5-9)12-19-14(25-20-12)21-6-10(13(22)23)11(7-21)15(16,17)18/h2-5,10-11H,6-7H2,1H3,(H,22,23)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 357.29 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).