(3S,4R)-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C12H20BF3N2O5 — CID 145304717

IUPAC(3S,4R)-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNC(CC(F)(F)F)C(=O)N1C[C@H](CCCB(O)O)[C@H](C(=O)O)C1
InChIInChI=1S/C12H20BF3N2O5/c14-12(15,16)4-9(17)10(19)18-5-7(2-1-3-13(22)23)8(6-18)11(20)21/h7-9,22-23H,1-6,17H2,(H,20,21)/t7-,8+,9?/m0/s1
InChIKeyPGSUQFIUGRMQNW-ZQTLJVIJSA-N
MW340.11 g/mol
LogP-0.32
Rot. Bonds7

About (3S,4R)-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 145304717) has the molecular formula C12H20BF3N2O5 and a molecular weight of 340.11 g/mol. Its IUPAC name is (3S,4R)-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID145304717
Molecular FormulaC12H20BF3N2O5
Molecular Weight340.11 g/mol
Exact Mass340.14
IUPAC Name(3S,4R)-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNC(CC(F)(F)F)C(=O)N1C[C@H](CCCB(O)O)[C@H](C(=O)O)C1
InChIInChI=1S/C12H20BF3N2O5/c14-12(15,16)4-9(17)10(19)18-5-7(2-1-3-13(22)23)8(6-18)11(20)21/h7-9,22-23H,1-6,17H2,(H,20,21)/t7-,8+,9?/m0/s1
InChIKeyPGSUQFIUGRMQNW-ZQTLJVIJSA-N
XLogP-0.32
TPSA124.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.11
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,4R)-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 145304717) is (3S,4R)-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is NC(CC(F)(F)F)C(=O)N1C[C@H](CCCB(O)O)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4R)-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PGSUQFIUGRMQNW-ZQTLJVIJSA-N. The full InChI is InChI=1S/C12H20BF3N2O5/c14-12(15,16)4-9(17)10(19)18-5-7(2-1-3-13(22)23)8(6-18)11(20)21/h7-9,22-23H,1-6,17H2,(H,20,21)/t7-,8+,9?/m0/s1.
What are the key properties of (3S,4R)-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 340.11 g/mol, XLogP of -0.32, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 145304717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).