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

C₁₁H₂₄BN₃O₄ — CID 155545744

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

(3R,4S)-3-amino-1-[(2R)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 155545744) has the molecular formula C₁₁H₂₄BN₃O₄ and a molecular weight of 273.14 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[(2R)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-amino-1-[(2R)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 155545744
• Molecular Formula: C₁₁H₂₄BN₃O₄
• Molecular Weight: 273.14 g/mol
• Exact Mass: 273.19
• IUPAC Name: (3R,4S)-3-amino-1-[(2R)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• SMILES: C[C@@H](N)CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
• InChI: InChI=1S/C11H24BN3O4/c1-8(13)5-15-6-9(3-2-4-12(18)19)11(14,7-15)10(16)17/h8-9,18-19H,2-7,13-14H2,1H3,(H,16,17)/t8-,9+,11+/m1/s1
• InChIKey: NRUYFUDQNNLGKO-YWVKMMECSA-N
• XLogP: -1.70
• TPSA: 133.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	273.14
LogP ≤ 5	-1.70
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-1-[(2R)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-3-amino-1-[(2R)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 155545744) is (3R,4S)-3-amino-1-[(2R)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4S)-3-amino-1-[(2R)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is C[C@@H](N)CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.

What is the InChIKey of (3R,4S)-3-amino-1-[(2R)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The InChIKey is NRUYFUDQNNLGKO-YWVKMMECSA-N. The full InChI is InChI=1S/C11H24BN3O4/c1-8(13)5-15-6-9(3-2-4-12(18)19)11(14,7-15)10(16)17/h8-9,18-19H,2-7,13-14H2,1H3,(H,16,17)/t8-,9+,11+/m1/s1.

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

(3R,4S)-3-amino-1-[(2R)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 273.14 g/mol, XLogP of -1.70, 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-1-[(2R)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155545744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155545744 — identifiers, structure, computed properties (public domain)

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