(3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H21F3N2O4 — CID 122012075

About (3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122012075) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is (3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 122012075
• Molecular Formula: C17H21F3N2O4
• Molecular Weight: 374.36 g/mol
• Exact Mass: 374.15
• IUPAC Name: (3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• SMILES: CCOC(CNC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccccc1
• InChI: InChI=1S/C17H21F3N2O4/c1-2-26-14(11-6-4-3-5-7-11)8-21-16(25)22-9-12(15(23)24)13(10-22)17(18,19)20/h3-7,12-14H,2,8-10H2,1H3,(H,21,25)(H,23,24)/t12-,13-,14?/m1/s1
• InChIKey: FJNLEWHYGMZUFH-ZFXTZCCVSA-N
• XLogP: 2.67
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.36
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122012075) is (3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCOC(CNC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccccc1.

What is the InChIKey of (3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is FJNLEWHYGMZUFH-ZFXTZCCVSA-N. The full InChI is InChI=1S/C17H21F3N2O4/c1-2-26-14(11-6-4-3-5-7-11)8-21-16(25)22-9-12(15(23)24)13(10-22)17(18,19)20/h3-7,12-14H,2,8-10H2,1H3,(H,21,25)(H,23,24)/t12-,13-,14?/m1/s1.

What are the key properties of (3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

(3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 374.36 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122012075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).