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

C12H13F3N2O4 — CID 120950065

IUPAC(3S,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1noc(C)c1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H13F3N2O4/c1-5-9(6(2)21-16-5)10(18)17-3-7(11(19)20)8(4-17)12(13,14)15/h7-8H,3-4H2,1-2H3,(H,19,20)/t7-,8-/m1/s1
InChIKeyJGXPVDJVQBVMNW-HTQZYQBOSA-N
MW306.24 g/mol
LogP1.63
Rot. Bonds2

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

(3S,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950065) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is (3S,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950065
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name(3S,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1noc(C)c1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H13F3N2O4/c1-5-9(6(2)21-16-5)10(18)17-3-7(11(19)20)8(4-17)12(13,14)15/h7-8H,3-4H2,1-2H3,(H,19,20)/t7-,8-/m1/s1
InChIKeyJGXPVDJVQBVMNW-HTQZYQBOSA-N
XLogP1.63
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-4-isoxazolecarboxamide
CID 2225560
(3,5-Dimethyl-4-isoxazolyl)(1-pyrrolidinyl)methanone
CID 2798231
(3S*,4S*)-1-[(3,5-dimethyl-4-isoxazolyl)methyl]-4-isopropyl-3-pyrrolidinecarboxylic acid
CID 72917967
1-[(3,5-Dimethyl-4-isoxazolyl)carbonyl]-4-(methoxymethyl)-N~3~-methyl-3-pyrrolidinecarboxamide
CID 110203524
(3,5-Dimethyl-1,2-oxazol-4-yl)-(2,2-dimethylpyrrolidin-1-yl)methanone
CID 99787196
[(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 124049995
Cycliton
CID 17084
3-methyl-N-propyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxamide
CID 58831715
1-[2-(3,5-Dimethyl-1,2-oxazole-4-carbonyl)pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 3577630
3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1,2-oxazole-4-carboxamide
CID 45795208
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 62490425
1-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708565

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950065) is (3S,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1noc(C)c1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JGXPVDJVQBVMNW-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-5-9(6(2)21-16-5)10(18)17-3-7(11(19)20)8(4-17)12(13,14)15/h7-8H,3-4H2,1-2H3,(H,19,20)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 306.24 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).