(3S,4R)-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C18H24BF3N2O5 — CID 69052254

IUPAC(3S,4R)-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNC(Cc1ccc(C(F)(F)F)cc1)C(=O)N1C[C@H](CCCB(O)O)[C@H](C(=O)O)C1
InChIInChI=1S/C18H24BF3N2O5/c20-18(21,22)13-5-3-11(4-6-13)8-15(23)16(25)24-9-12(2-1-7-19(28)29)14(10-24)17(26)27/h3-6,12,14-15,28-29H,1-2,7-10,23H2,(H,26,27)/t12-,14+,15?/m0/s1
InChIKeyFFWDKJBJJWYVQN-DJIKBVBFSA-N
MW416.21 g/mol
LogP0.99
Rot. Bonds8

About (3S,4R)-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 69052254) has the molecular formula C18H24BF3N2O5 and a molecular weight of 416.21 g/mol. Its IUPAC name is (3S,4R)-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID69052254
Molecular FormulaC18H24BF3N2O5
Molecular Weight416.21 g/mol
Exact Mass416.17
IUPAC Name(3S,4R)-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNC(Cc1ccc(C(F)(F)F)cc1)C(=O)N1C[C@H](CCCB(O)O)[C@H](C(=O)O)C1
InChIInChI=1S/C18H24BF3N2O5/c20-18(21,22)13-5-3-11(4-6-13)8-15(23)16(25)24-9-12(2-1-7-19(28)29)14(10-24)17(26)27/h3-6,12,14-15,28-29H,1-2,7-10,23H2,(H,26,27)/t12-,14+,15?/m0/s1
InChIKeyFFWDKJBJJWYVQN-DJIKBVBFSA-N
XLogP0.99
TPSA124.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.21
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 69052254) is (3S,4R)-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is NC(Cc1ccc(C(F)(F)F)cc1)C(=O)N1C[C@H](CCCB(O)O)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4R)-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FFWDKJBJJWYVQN-DJIKBVBFSA-N. The full InChI is InChI=1S/C18H24BF3N2O5/c20-18(21,22)13-5-3-11(4-6-13)8-15(23)16(25)24-9-12(2-1-7-19(28)29)14(10-24)17(26)27/h3-6,12,14-15,28-29H,1-2,7-10,23H2,(H,26,27)/t12-,14+,15?/m0/s1.
What are the key properties of (3S,4R)-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 416.21 g/mol, XLogP of 0.99, 8 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-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 69052254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).