(3S,4S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H13F3N2O4 — CID 120950441

IUPAC(3S,4S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2cc(-c3ccccc3)on2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H13F3N2O4/c17-16(18,19)11-8-21(7-10(11)15(23)24)14(22)12-6-13(25-20-12)9-4-2-1-3-5-9/h1-6,10-11H,7-8H2,(H,23,24)/t10-,11-/m1/s1
InChIKeyDXORIBXAAVTRQY-GHMZBOCLSA-N
MW354.28 g/mol
LogP2.68
Rot. Bonds3

About (3S,4S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950441) has the molecular formula C16H13F3N2O4 and a molecular weight of 354.28 g/mol. Its IUPAC name is (3S,4S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950441
Molecular FormulaC16H13F3N2O4
Molecular Weight354.28 g/mol
Exact Mass354.08
IUPAC Name(3S,4S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2cc(-c3ccccc3)on2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H13F3N2O4/c17-16(18,19)11-8-21(7-10(11)15(23)24)14(22)12-6-13(25-20-12)9-4-2-1-3-5-9/h1-6,10-11H,7-8H2,(H,23,24)/t10-,11-/m1/s1
InChIKeyDXORIBXAAVTRQY-GHMZBOCLSA-N
XLogP2.68
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 79410077
(3S,4S)-1-(2-phenyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949165
[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 56865341
(3S,4S)-1-(3-phenyl-1H-pyrazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120949192
4-(5-phenyl-1,2-oxazole-3-carbonyl)morpholine-2-carboxylic acid
CID 119239890
(2S)-4-(5-phenyl-1,2-oxazole-3-carbonyl)morpholine-2-carboxylic acid
CID 129466190
(3S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxylic acid
CID 119113731
[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 133125471
(3S,4S)-1-[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950186
1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxamide
CID 1093757
(3S,4S)-1-(2,5-dimethylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951643
(3S,4S)-1-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950114

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950441) is (3S,4S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2cc(-c3ccccc3)on2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DXORIBXAAVTRQY-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H13F3N2O4/c17-16(18,19)11-8-21(7-10(11)15(23)24)14(22)12-6-13(25-20-12)9-4-2-1-3-5-9/h1-6,10-11H,7-8H2,(H,23,24)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 354.28 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).