(3S,4S)-1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H19F3N2O5 — CID 122091206

About (3S,4S)-1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122091206) has the molecular formula C17H19F3N2O5 and a molecular weight of 388.34 g/mol. Its IUPAC name is (3S,4S)-1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 122091206
• Molecular Formula: C17H19F3N2O5
• Molecular Weight: 388.34 g/mol
• Exact Mass: 388.12
• IUPAC Name: (3S,4S)-1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• SMILES: COC(=O)c1cc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(C)cc1C
• InChI: InChI=1S/C17H19F3N2O5/c1-8-4-9(2)13(5-10(8)15(25)27-3)21-16(26)22-6-11(14(23)24)12(7-22)17(18,19)20/h4-5,11-12H,6-7H2,1-3H3,(H,21,26)(H,23,24)/t11-,12-/m1/s1
• InChIKey: NQZDRXDDPGARAD-VXGBXAGGSA-N
• XLogP: 2.82
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.34
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,4S)-1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122091206) is (3S,4S)-1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,4S)-1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4S)-1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COC(=O)c1cc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(C)cc1C.

What is the InChIKey of (3S,4S)-1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is NQZDRXDDPGARAD-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H19F3N2O5/c1-8-4-9(2)13(5-10(8)15(25)27-3)21-16(26)22-6-11(14(23)24)12(7-22)17(18,19)20/h4-5,11-12H,6-7H2,1-3H3,(H,21,26)(H,23,24)/t11-,12-/m1/s1.

What are the key properties of (3S,4S)-1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

(3S,4S)-1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 388.34 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122091206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).