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

C13H14F3N3O3S — CID 122089461

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

(3S,4S)-1-[(5-methylsulfanyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122089461) has the molecular formula C13H14F3N3O3S and a molecular weight of 349.33 g/mol. Its IUPAC name is (3S,4S)-1-[(5-methylsulfanyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-1-[(5-methylsulfanyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 122089461
• Molecular Formula: C13H14F3N3O3S
• Molecular Weight: 349.33 g/mol
• Exact Mass: 349.07
• IUPAC Name: (3S,4S)-1-[(5-methylsulfanyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• SMILES: CSc1ccc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)nc1
• InChI: InChI=1S/C13H14F3N3O3S/c1-23-7-2-3-10(17-4-7)18-12(22)19-5-8(11(20)21)9(6-19)13(14,15)16/h2-4,8-9H,5-6H2,1H3,(H,20,21)(H,17,18,22)/t8-,9-/m1/s1
• InChIKey: SRLFUDYXRXLDFA-RKDXNWHRSA-N
• XLogP: 2.53
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.33
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3S,4S)-1-[(5-methylsulfanyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122089461) is (3S,4S)-1-[(5-methylsulfanyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (3S,4S)-1-[(5-methylsulfanyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CSc1ccc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)nc1.

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

The InChIKey is SRLFUDYXRXLDFA-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H14F3N3O3S/c1-23-7-2-3-10(17-4-7)18-12(22)19-5-8(11(20)21)9(6-19)13(14,15)16/h2-4,8-9H,5-6H2,1H3,(H,20,21)(H,17,18,22)/t8-,9-/m1/s1.

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

(3S,4S)-1-[(5-methylsulfanyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 349.33 g/mol, XLogP of 2.53, 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-methylsulfanyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122089461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).