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

C16H13F3N2O4 — CID 120949165

IUPAC(3S,4S)-1-(2-phenyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2coc(-c3ccccc3)n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H13F3N2O4/c17-16(18,19)11-7-21(6-10(11)15(23)24)14(22)12-8-25-13(20-12)9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2,(H,23,24)/t10-,11-/m1/s1
InChIKeyCZXRKESEHRYFHM-GHMZBOCLSA-N
MW354.28 g/mol
LogP2.68
Rot. Bonds3

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

(3S,4S)-1-(2-phenyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120949165) has the molecular formula C16H13F3N2O4 and a molecular weight of 354.28 g/mol. Its IUPAC name is (3S,4S)-1-(2-phenyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-phenyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120949165
Molecular FormulaC16H13F3N2O4
Molecular Weight354.28 g/mol
Exact Mass354.08
IUPAC Name(3S,4S)-1-(2-phenyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2coc(-c3ccccc3)n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H13F3N2O4/c17-16(18,19)11-7-21(6-10(11)15(23)24)14(22)12-8-25-13(20-12)9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2,(H,23,24)/t10-,11-/m1/s1
InChIKeyCZXRKESEHRYFHM-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

(3S,4S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950441
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone
CID 120659449
(3S,4S)-1-(quinoxaline-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;dihydrochloride
CID 120949116
[3-(methylamino)piperidin-1-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone;hydrochloride
CID 119493804
1-(2-phenyl-1,3-oxazole-4-carbonyl)piperidine-4-carboxamide
CID 119137409
(3S,4S)-1-(3-phenyl-1H-pyrazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120949192
3-fluoro-1-(2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258590
(3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951439
[2-(4-aminophenyl)-1,3-oxazol-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 4599542
[3-(methylaminomethyl)pyrrolidin-1-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone
CID 119542389
(2-phenyl-1,3-oxazol-4-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996015
(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-(2-phenyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-phenyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120949165) is (3S,4S)-1-(2-phenyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-phenyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-phenyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2coc(-c3ccccc3)n2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(2-phenyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CZXRKESEHRYFHM-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H13F3N2O4/c17-16(18,19)11-7-21(6-10(11)15(23)24)14(22)12-8-25-13(20-12)9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2,(H,23,24)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(2-phenyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-phenyl-1,3-oxazole-4-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-(2-phenyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120949165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).