(3S,4S)-1-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C18H17F3N2O4 — CID 120950114

About (3S,4S)-1-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950114) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is (3S,4S)-1-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-1-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 120950114
• Molecular Formula: C18H17F3N2O4
• Molecular Weight: 382.34 g/mol
• Exact Mass: 382.11
• IUPAC Name: (3S,4S)-1-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• SMILES: O=C(O)[C@@H]1CN(C(=O)CCc2ncc(-c3ccccc3)o2)C[C@H]1C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O4/c19-18(20,21)13-10-23(9-12(13)17(25)26)16(24)7-6-15-22-8-14(27-15)11-4-2-1-3-5-11/h1-5,8,12-13H,6-7,9-10H2,(H,25,26)/t12-,13-/m1/s1
• InChIKey: QLWNQOSNGQHMOR-CHWSQXEVSA-N
• XLogP: 3.00
• TPSA: 83.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.34
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,4S)-1-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950114) is (3S,4S)-1-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,4S)-1-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4S)-1-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CCc2ncc(-c3ccccc3)o2)C[C@H]1C(F)(F)F.

What is the InChIKey of (3S,4S)-1-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is QLWNQOSNGQHMOR-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H17F3N2O4/c19-18(20,21)13-10-23(9-12(13)17(25)26)16(24)7-6-15-22-8-14(27-15)11-4-2-1-3-5-11/h1-5,8,12-13H,6-7,9-10H2,(H,25,26)/t12-,13-/m1/s1.

What are the key properties of (3S,4S)-1-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

(3S,4S)-1-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 382.34 g/mol, XLogP of 3.00, 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-(5-phenyl-1,3-oxazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).