(3S,4S)-1-[(3-methoxy-6-methyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H16F3N3O4 — CID 122090034

About (3S,4S)-1-[(3-methoxy-6-methyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(3-methoxy-6-methyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122090034) has the molecular formula C14H16F3N3O4 and a molecular weight of 347.29 g/mol. Its IUPAC name is (3S,4S)-1-[(3-methoxy-6-methyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-1-[(3-methoxy-6-methyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 122090034
• Molecular Formula: C14H16F3N3O4
• Molecular Weight: 347.29 g/mol
• Exact Mass: 347.11
• IUPAC Name: (3S,4S)-1-[(3-methoxy-6-methyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• SMILES: COc1ccc(C)nc1NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
• InChI: InChI=1S/C14H16F3N3O4/c1-7-3-4-10(24-2)11(18-7)19-13(23)20-5-8(12(21)22)9(6-20)14(15,16)17/h3-4,8-9H,5-6H2,1-2H3,(H,21,22)(H,18,19,23)/t8-,9-/m1/s1
• InChIKey: GTFSQVZDIGJGCG-RKDXNWHRSA-N
• XLogP: 2.13
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.29
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-methoxy-6-methyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,4S)-1-[(3-methoxy-6-methyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122090034) is (3S,4S)-1-[(3-methoxy-6-methyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,4S)-1-[(3-methoxy-6-methyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4S)-1-[(3-methoxy-6-methyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1ccc(C)nc1NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.

What is the InChIKey of (3S,4S)-1-[(3-methoxy-6-methyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is GTFSQVZDIGJGCG-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H16F3N3O4/c1-7-3-4-10(24-2)11(18-7)19-13(23)20-5-8(12(21)22)9(6-20)14(15,16)17/h3-4,8-9H,5-6H2,1-2H3,(H,21,22)(H,18,19,23)/t8-,9-/m1/s1.

What are the key properties of (3S,4S)-1-[(3-methoxy-6-methyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

(3S,4S)-1-[(3-methoxy-6-methyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 347.29 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[(3-methoxy-6-methyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122090034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).