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

C18H25BF3N3O5 — CID 57331595

IUPAC(3R,4S)-3-amino-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@](N)(C(=O)O)C1
InChIInChI=1S/C18H25BF3N3O5/c20-18(21,22)12-5-3-11(4-6-12)8-14(23)15(26)25-9-13(2-1-7-19(29)30)17(24,10-25)16(27)28/h3-6,13-14,29-30H,1-2,7-10,23-24H2,(H,27,28)/t13-,14?,17-/m0/s1
InChIKeyZYYDFZULNPOGPQ-PYCCJBKGSA-N
MW431.22 g/mol
LogP0.07
Rot. Bonds8

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

(3R,4S)-3-amino-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 57331595) has the molecular formula C18H25BF3N3O5 and a molecular weight of 431.22 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID57331595
Molecular FormulaC18H25BF3N3O5
Molecular Weight431.22 g/mol
Exact Mass431.18
IUPAC Name(3R,4S)-3-amino-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@](N)(C(=O)O)C1
InChIInChI=1S/C18H25BF3N3O5/c20-18(21,22)12-5-3-11(4-6-12)8-14(23)15(26)25-9-13(2-1-7-19(29)30)17(24,10-25)16(27)28/h3-6,13-14,29-30H,1-2,7-10,23-24H2,(H,27,28)/t13-,14?,17-/m0/s1
InChIKeyZYYDFZULNPOGPQ-PYCCJBKGSA-N
XLogP0.07
TPSA150.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.22
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 (3R,4S)-3-amino-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 57331595) is (3R,4S)-3-amino-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-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@](N)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-amino-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZYYDFZULNPOGPQ-PYCCJBKGSA-N. The full InChI is InChI=1S/C18H25BF3N3O5/c20-18(21,22)12-5-3-11(4-6-12)8-14(23)15(26)25-9-13(2-1-7-19(29)30)17(24,10-25)16(27)28/h3-6,13-14,29-30H,1-2,7-10,23-24H2,(H,27,28)/t13-,14?,17-/m0/s1.
What are the key properties of (3R,4S)-3-amino-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 431.22 g/mol, XLogP of 0.07, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 57331595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).