(3S,4S)-1-[(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H19F3N2O5 — CID 122091010

About (3S,4S)-1-[(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122091010) has the molecular formula C17H19F3N2O5 and a molecular weight of 388.34 g/mol. Its IUPAC name is (3S,4S)-1-[(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-1-[(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 122091010
• Molecular Formula: C17H19F3N2O5
• Molecular Weight: 388.34 g/mol
• Exact Mass: 388.12
• IUPAC Name: (3S,4S)-1-[(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• SMILES: CCC1(C)Oc2ccc(NC(=O)N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)cc2O1
• InChI: InChI=1S/C17H19F3N2O5/c1-3-16(2)26-12-5-4-9(6-13(12)27-16)21-15(25)22-7-10(14(23)24)11(8-22)17(18,19)20/h4-6,10-11H,3,7-8H2,1-2H3,(H,21,25)(H,23,24)/t10-,11-,16?/m1/s1
• InChIKey: LYCJTQKFAJERJA-FBOURYKNSA-N
• XLogP: 3.31
• TPSA: 88.10 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	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3S,4S)-1-[(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122091010) is (3S,4S)-1-[(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (3S,4S)-1-[(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCC1(C)Oc2ccc(NC(=O)N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)cc2O1.

What is the InChIKey of (3S,4S)-1-[(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is LYCJTQKFAJERJA-FBOURYKNSA-N. The full InChI is InChI=1S/C17H19F3N2O5/c1-3-16(2)26-12-5-4-9(6-13(12)27-16)21-15(25)22-7-10(14(23)24)11(8-22)17(18,19)20/h4-6,10-11H,3,7-8H2,1-2H3,(H,21,25)(H,23,24)/t10-,11-,16?/m1/s1.

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

(3S,4S)-1-[(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 388.34 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122091010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).