(3R,4S)-3-amino-4-(3-boronopropyl)-1-[[7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyrrolidine-3-carboxylic acid

C19H27BF3N3O4 — CID 57331596

About (3R,4S)-3-amino-4-(3-boronopropyl)-1-[[7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-4-(3-boronopropyl)-1-[[7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 57331596) has the molecular formula C19H27BF3N3O4 and a molecular weight of 429.25 g/mol. Its IUPAC name is (3R,4S)-3-amino-4-(3-boronopropyl)-1-[[7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-amino-4-(3-boronopropyl)-1-[[7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 57331596
• Molecular Formula: C19H27BF3N3O4
• Molecular Weight: 429.25 g/mol
• Exact Mass: 429.20
• IUPAC Name: (3R,4S)-3-amino-4-(3-boronopropyl)-1-[[7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: N[C@@]1(C(=O)O)CN(CC2Cc3ccc(C(F)(F)F)cc3CN2)C[C@@H]1CCCB(O)O
• InChI: InChI=1S/C19H27BF3N3O4/c21-19(22,23)14-4-3-12-7-16(25-8-13(12)6-14)10-26-9-15(2-1-5-20(29)30)18(24,11-26)17(27)28/h3-4,6,15-16,25,29-30H,1-2,5,7-11,24H2,(H,27,28)/t15-,16?,18-/m0/s1
• InChIKey: SPMKEYNZKYPVMC-SPQDMEGHSA-N
• XLogP: 0.69
• TPSA: 119.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.25
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[[7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[[7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyrrolidine-3-carboxylic acid (CID 57331596) is (3R,4S)-3-amino-4-(3-boronopropyl)-1-[[7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[[7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[[7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyrrolidine-3-carboxylic acid is N[C@@]1(C(=O)O)CN(CC2Cc3ccc(C(F)(F)F)cc3CN2)C[C@@H]1CCCB(O)O.

What is the InChIKey of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[[7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is SPMKEYNZKYPVMC-SPQDMEGHSA-N. The full InChI is InChI=1S/C19H27BF3N3O4/c21-19(22,23)14-4-3-12-7-16(25-8-13(12)6-14)10-26-9-15(2-1-5-20(29)30)18(24,11-26)17(27)28/h3-4,6,15-16,25,29-30H,1-2,5,7-11,24H2,(H,27,28)/t15-,16?,18-/m0/s1.

What are the key properties of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[[7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyrrolidine-3-carboxylic acid?

(3R,4S)-3-amino-4-(3-boronopropyl)-1-[[7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 429.25 g/mol, XLogP of 0.69, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[[7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 57331596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).