(2S,3R,5R)-3-(3-boronopropyl)-5-methylpyrrolidine-2-carboxylic acid

C9H18BNO4 — CID 155793084

IUPAC(2S,3R,5R)-3-(3-boronopropyl)-5-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@H]1C[C@@H](CCCB(O)O)[C@@H](C(=O)O)N1
InChIInChI=1S/C9H18BNO4/c1-6-5-7(3-2-4-10(14)15)8(11-6)9(12)13/h6-8,11,14-15H,2-5H2,1H3,(H,12,13)/t6-,7-,8+/m1/s1
InChIKeyQYJNNXKXXHBTON-PRJMDXOYSA-N
MW215.06 g/mol
LogP-0.31
Rot. Bonds5

About (2S,3R,5R)-3-(3-boronopropyl)-5-methylpyrrolidine-2-carboxylic acid

(2S,3R,5R)-3-(3-boronopropyl)-5-methylpyrrolidine-2-carboxylic acid (PubChem CID 155793084) has the molecular formula C9H18BNO4 and a molecular weight of 215.06 g/mol. Its IUPAC name is (2S,3R,5R)-3-(3-boronopropyl)-5-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,5R)-3-(3-boronopropyl)-5-methylpyrrolidine-2-carboxylic acid
PubChem CID155793084
Molecular FormulaC9H18BNO4
Molecular Weight215.06 g/mol
Exact Mass215.13
IUPAC Name(2S,3R,5R)-3-(3-boronopropyl)-5-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@H]1C[C@@H](CCCB(O)O)[C@@H](C(=O)O)N1
InChIInChI=1S/C9H18BNO4/c1-6-5-7(3-2-4-10(14)15)8(11-6)9(12)13/h6-8,11,14-15H,2-5H2,1H3,(H,12,13)/t6-,7-,8+/m1/s1
InChIKeyQYJNNXKXXHBTON-PRJMDXOYSA-N
XLogP-0.31
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.06
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (2S,3R,5R)-3-(3-boronopropyl)-5-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,5R)-3-(3-boronopropyl)-5-methylpyrrolidine-2-carboxylic acid (CID 155793084) is (2S,3R,5R)-3-(3-boronopropyl)-5-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,5R)-3-(3-boronopropyl)-5-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,5R)-3-(3-boronopropyl)-5-methylpyrrolidine-2-carboxylic acid is C[C@@H]1C[C@@H](CCCB(O)O)[C@@H](C(=O)O)N1.
What is the InChIKey of (2S,3R,5R)-3-(3-boronopropyl)-5-methylpyrrolidine-2-carboxylic acid?
The InChIKey is QYJNNXKXXHBTON-PRJMDXOYSA-N. The full InChI is InChI=1S/C9H18BNO4/c1-6-5-7(3-2-4-10(14)15)8(11-6)9(12)13/h6-8,11,14-15H,2-5H2,1H3,(H,12,13)/t6-,7-,8+/m1/s1.
What are the key properties of (2S,3R,5R)-3-(3-boronopropyl)-5-methylpyrrolidine-2-carboxylic acid?
(2S,3R,5R)-3-(3-boronopropyl)-5-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,5R)-3-(3-boronopropyl)-5-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155793084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).