(3S,4S)-1-[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H25F3N2O5 — CID 122010384

About (3S,4S)-1-[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122010384) has the molecular formula C17H25F3N2O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is (3S,4S)-1-[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-1-[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 122010384
• Molecular Formula: C17H25F3N2O5
• Molecular Weight: 394.39 g/mol
• Exact Mass: 394.17
• IUPAC Name: (3S,4S)-1-[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• SMILES: CCOC1CC(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)C12CCOCC2
• InChI: InChI=1S/C17H25F3N2O5/c1-2-27-13-7-12(16(13)3-5-26-6-4-16)21-15(25)22-8-10(14(23)24)11(9-22)17(18,19)20/h10-13H,2-9H2,1H3,(H,21,25)(H,23,24)/t10-,11-,12?,13?/m1/s1
• InChIKey: NEUZERHGWYOGCT-OKZRHMCRSA-N
• XLogP: 1.87
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.39
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,4S)-1-[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122010384) is (3S,4S)-1-[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,4S)-1-[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4S)-1-[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCOC1CC(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)C12CCOCC2.

What is the InChIKey of (3S,4S)-1-[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is NEUZERHGWYOGCT-OKZRHMCRSA-N. The full InChI is InChI=1S/C17H25F3N2O5/c1-2-27-13-7-12(16(13)3-5-26-6-4-16)21-15(25)22-8-10(14(23)24)11(9-22)17(18,19)20/h10-13H,2-9H2,1H3,(H,21,25)(H,23,24)/t10-,11-,12?,13?/m1/s1.

What are the key properties of (3S,4S)-1-[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

(3S,4S)-1-[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 394.39 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122010384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).