(2S,3R)-3-(3-boronopropyl)-3-methylpyrrolidine-2-carboxylic acid

C₉H₁₈BNO₄ — CID 155793126

About (2S,3R)-3-(3-boronopropyl)-3-methylpyrrolidine-2-carboxylic acid

(2S,3R)-3-(3-boronopropyl)-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 155793126) has the molecular formula C₉H₁₈BNO₄ and a molecular weight of 215.06 g/mol. Its IUPAC name is (2S,3R)-3-(3-boronopropyl)-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-(3-boronopropyl)-3-methylpyrrolidine-2-carboxylic acid
• PubChem CID: 155793126
• Molecular Formula: C₉H₁₈BNO₄
• Molecular Weight: 215.06 g/mol
• Exact Mass: 215.13
• IUPAC Name: (2S,3R)-3-(3-boronopropyl)-3-methylpyrrolidine-2-carboxylic acid
• SMILES: C[C@@]1(CCCB(O)O)CCN[C@@H]1C(=O)O
• InChI: InChI=1S/C9H18BNO4/c1-9(3-2-5-10(14)15)4-6-11-7(9)8(12)13/h7,11,14-15H,2-6H2,1H3,(H,12,13)/t7-,9-/m1/s1
• InChIKey: FMISGYKXZXGVNB-VXNVDRBHSA-N
• XLogP: -0.31
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	215.06
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(3-boronopropyl)-3-methylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3R)-3-(3-boronopropyl)-3-methylpyrrolidine-2-carboxylic acid (CID 155793126) is (2S,3R)-3-(3-boronopropyl)-3-methylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3R)-3-(3-boronopropyl)-3-methylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3R)-3-(3-boronopropyl)-3-methylpyrrolidine-2-carboxylic acid is C[C@@]1(CCCB(O)O)CCN[C@@H]1C(=O)O.

What is the InChIKey of (2S,3R)-3-(3-boronopropyl)-3-methylpyrrolidine-2-carboxylic acid?

The InChIKey is FMISGYKXZXGVNB-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H18BNO4/c1-9(3-2-5-10(14)15)4-6-11-7(9)8(12)13/h7,11,14-15H,2-6H2,1H3,(H,12,13)/t7-,9-/m1/s1.

What are the key properties of (2S,3R)-3-(3-boronopropyl)-3-methylpyrrolidine-2-carboxylic acid?

(2S,3R)-3-(3-boronopropyl)-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 215.06 g/mol, XLogP of -0.31, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-(3-boronopropyl)-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155793126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155793126 — identifiers, structure, computed properties (public domain)

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