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

C13H15F3N2O4 — CID 120951588

IUPAC(3S,4S)-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1cc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)on1
InChIInChI=1S/C13H15F3N2O4/c1-6(2)9-3-10(22-17-9)11(19)18-4-7(12(20)21)8(5-18)13(14,15)16/h3,6-8H,4-5H2,1-2H3,(H,20,21)/t7-,8-/m1/s1
InChIKeyJKTDOZUZLZIELH-HTQZYQBOSA-N
MW320.27 g/mol
LogP2.13
Rot. Bonds3

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

(3S,4S)-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951588) has the molecular formula C13H15F3N2O4 and a molecular weight of 320.27 g/mol. Its IUPAC name is (3S,4S)-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951588
Molecular FormulaC13H15F3N2O4
Molecular Weight320.27 g/mol
Exact Mass320.10
IUPAC Name(3S,4S)-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1cc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)on1
InChIInChI=1S/C13H15F3N2O4/c1-6(2)9-3-10(22-17-9)11(19)18-4-7(12(20)21)8(5-18)13(14,15)16/h3,6-8H,4-5H2,1-2H3,(H,20,21)/t7-,8-/m1/s1
InChIKeyJKTDOZUZLZIELH-HTQZYQBOSA-N
XLogP2.13
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951588) is (3S,4S)-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)c1cc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)on1.
What is the InChIKey of (3S,4S)-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JKTDOZUZLZIELH-HTQZYQBOSA-N. The full InChI is InChI=1S/C13H15F3N2O4/c1-6(2)9-3-10(22-17-9)11(19)18-4-7(12(20)21)8(5-18)13(14,15)16/h3,6-8H,4-5H2,1-2H3,(H,20,21)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 320.27 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).