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

C15H19F3N2O4 — CID 120950425

IUPAC(3S,4S)-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(CC)c1cc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)on1
InChIInChI=1S/C15H19F3N2O4/c1-3-8(4-2)11-5-12(24-19-11)13(21)20-6-9(14(22)23)10(7-20)15(16,17)18/h5,8-10H,3-4,6-7H2,1-2H3,(H,22,23)/t9-,10-/m1/s1
InChIKeyXXODIICWYIZYRW-NXEZZACHSA-N
MW348.32 g/mol
LogP2.91
Rot. Bonds5

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

(3S,4S)-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950425) has the molecular formula C15H19F3N2O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is (3S,4S)-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950425
Molecular FormulaC15H19F3N2O4
Molecular Weight348.32 g/mol
Exact Mass348.13
IUPAC Name(3S,4S)-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(CC)c1cc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)on1
InChIInChI=1S/C15H19F3N2O4/c1-3-8(4-2)11-5-12(24-19-11)13(21)20-6-9(14(22)23)10(7-20)15(16,17)18/h5,8-10H,3-4,6-7H2,1-2H3,(H,22,23)/t9-,10-/m1/s1
InChIKeyXXODIICWYIZYRW-NXEZZACHSA-N
XLogP2.91
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.91
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-pentan-3-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950425) is (3S,4S)-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCC(CC)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-pentan-3-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XXODIICWYIZYRW-NXEZZACHSA-N. The full InChI is InChI=1S/C15H19F3N2O4/c1-3-8(4-2)11-5-12(24-19-11)13(21)20-6-9(14(22)23)10(7-20)15(16,17)18/h5,8-10H,3-4,6-7H2,1-2H3,(H,22,23)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 348.32 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).