(3S,4R)-3-amino-4-(3-boronopropyl)-1-carbamimidoylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C11H20BF3N4O6 — CID 175775119

IUPAC(3S,4R)-3-amino-4-(3-boronopropyl)-1-carbamimidoylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)N1C[C@@H](CCCB(O)O)[C@@](N)(C(=O)O)C1
InChIInChI=1S/C9H19BN4O4.C2HF3O2/c11-8(12)14-4-6(2-1-3-10(17)18)9(13,5-14)7(15)16;3-2(4,5)1(6)7/h6,17-18H,1-5,13H2,(H3,11,12)(H,15,16);(H,6,7)/t6-,9-;/m1./s1
InChIKeyOMZFULGVDAUNFL-SOWVLMPRSA-N
MW372.11 g/mol
LogP-1.52
Rot. Bonds5

About (3S,4R)-3-amino-4-(3-boronopropyl)-1-carbamimidoylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

(3S,4R)-3-amino-4-(3-boronopropyl)-1-carbamimidoylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 175775119) has the molecular formula C11H20BF3N4O6 and a molecular weight of 372.11 g/mol. Its IUPAC name is (3S,4R)-3-amino-4-(3-boronopropyl)-1-carbamimidoylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,4R)-3-amino-4-(3-boronopropyl)-1-carbamimidoylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID175775119
Molecular FormulaC11H20BF3N4O6
Molecular Weight372.11 g/mol
Exact Mass372.14
IUPAC Name(3S,4R)-3-amino-4-(3-boronopropyl)-1-carbamimidoylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)N1C[C@@H](CCCB(O)O)[C@@](N)(C(=O)O)C1
InChIInChI=1S/C9H19BN4O4.C2HF3O2/c11-8(12)14-4-6(2-1-3-10(17)18)9(13,5-14)7(15)16;3-2(4,5)1(6)7/h6,17-18H,1-5,13H2,(H3,11,12)(H,15,16);(H,6,7)/t6-,9-;/m1./s1
InChIKeyOMZFULGVDAUNFL-SOWVLMPRSA-N
XLogP-1.52
TPSA194.19 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.11
LogP ≤ 5-1.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-4-(3-boronopropyl)-1-carbamimidoylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,4R)-3-amino-4-(3-boronopropyl)-1-carbamimidoylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 175775119) is (3S,4R)-3-amino-4-(3-boronopropyl)-1-carbamimidoylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,4R)-3-amino-4-(3-boronopropyl)-1-carbamimidoylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,4R)-3-amino-4-(3-boronopropyl)-1-carbamimidoylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)N1C[C@@H](CCCB(O)O)[C@@](N)(C(=O)O)C1.
What is the InChIKey of (3S,4R)-3-amino-4-(3-boronopropyl)-1-carbamimidoylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OMZFULGVDAUNFL-SOWVLMPRSA-N. The full InChI is InChI=1S/C9H19BN4O4.C2HF3O2/c11-8(12)14-4-6(2-1-3-10(17)18)9(13,5-14)7(15)16;3-2(4,5)1(6)7/h6,17-18H,1-5,13H2,(H3,11,12)(H,15,16);(H,6,7)/t6-,9-;/m1./s1.
What are the key properties of (3S,4R)-3-amino-4-(3-boronopropyl)-1-carbamimidoylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
(3S,4R)-3-amino-4-(3-boronopropyl)-1-carbamimidoylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 372.11 g/mol, XLogP of -1.52, 5 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-4-(3-boronopropyl)-1-carbamimidoylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175775119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).