(3S,4S)-1-[[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H23F3N2O5 — CID 122006329

About (3S,4S)-1-[[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122006329) has the molecular formula C15H23F3N2O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is (3S,4S)-1-[[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-1-[[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 122006329
• Molecular Formula: C15H23F3N2O5
• Molecular Weight: 368.35 g/mol
• Exact Mass: 368.16
• IUPAC Name: (3S,4S)-1-[[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• SMILES: CC(CNC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)CC1(C)OCCO1
• InChI: InChI=1S/C15H23F3N2O5/c1-9(5-14(2)24-3-4-25-14)6-19-13(23)20-7-10(12(21)22)11(8-20)15(16,17)18/h9-11H,3-8H2,1-2H3,(H,19,23)(H,21,22)/t9?,10-,11-/m1/s1
• InChIKey: GHANQDSRQIOSHM-FHZGLPGMSA-N
• XLogP: 1.68
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.35
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,4S)-1-[[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122006329) is (3S,4S)-1-[[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,4S)-1-[[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4S)-1-[[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(CNC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)CC1(C)OCCO1.

What is the InChIKey of (3S,4S)-1-[[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is GHANQDSRQIOSHM-FHZGLPGMSA-N. The full InChI is InChI=1S/C15H23F3N2O5/c1-9(5-14(2)24-3-4-25-14)6-19-13(23)20-7-10(12(21)22)11(8-20)15(16,17)18/h9-11H,3-8H2,1-2H3,(H,19,23)(H,21,22)/t9?,10-,11-/m1/s1.

What are the key properties of (3S,4S)-1-[[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

(3S,4S)-1-[[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 368.35 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122006329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).